Peptide derivatives

ABSTRACT

A compound of Formula (1):  
                 
 
     wherein  
     R 1  represents an amidinophenyl group, etc.;  
     R 2  represents a hydrogen atom, etc.;  
     R 3  represents a carbamoylalkyl group, etc.;  
     R 4  represents a hydrogen atom, etc.;  
     R 5  represents a benzyl group, etc.;  
     R 6  represents a hydrogen atom, etc.; and  
     R 7  represents an alkylsulfonyl group, etc.  
     A crystal of a complex between factor VIIa/human soluble tissue factor and a low-molecular weight reversible factor VIIa inhibitor. A medium carrying a part or all of structure coordinate data of a complex between human factor VIIa/human soluble tissue factor and a low-molecular weight reversible factor VIIa inhibitor, obtainable by X-ray crystal structure analysis of the crystal. A method for computationally designing a low-molecular weight reversible factor VIIa inhibitor using the coordinate data.

TECHNICAL FIELD

[0001] The present invention relates to peptide derivatives having aninhibitory activity against blood coagulation factor VIIa.

BACKGROUND ART

[0002] Blood coagulation is a host defense mechanism provoked inresponse to vascular injury and/or foreign stimulation. Bloodcoagulation involves 15 factors including 12 proteinaceous coagulationfactors in plasma, along with calcium ion, tissue factor andphospholipid (platelet-derived). This reaction is mediated by a cascademechanism, in which a series of protease activations occurs successivelyon the membrane of platelets aggregated at a site of injury or damagedendothelial cells.

[0003] The blood coagulation cascade is divided into intrinsic andextrinsic pathways. It is called extrinsic blood coagulation when itoccurs with the aid of tissue factor present in tissues, while it iscalled intrinsic blood coagulation when it occurs without the aid oftissue factor.

[0004] Intrinsic blood coagulation is initiated by the contact of bloodcoagulation factor XII in plasma with the surface of anegatively-charged solid phase or the like. Upon adsorption onto thesurface, factor XII is converted through limited hydrolysis intoactivated factor XII (XIIa), an active protease. In turn, factor XIIacauses the limited hydrolysis of factor XI into activated factor XI(XIa), an active protease. After such a cascade of protease activations,the final protease thrombin causes the limited hydrolysis of fibrinogeninto fibrin, leading to the completion of blood coagulation. Indownstream reactions after the activation of factor XI, a number ofcoagulation factors are assembled into complexes to facilitatecoagulation factor localization at a site of hemostasis and to ensureefficient activation reactions. Namely, a tenase complex is assembledfrom phospholipids, factor VIIIa, factor IXa, factor X and Ca²⁺, while aprothrombinase complex is assembled from phospholipids, factor Va,factor Xa, prothrombin and Ca²⁺, resulting in significant promotion ofprothrombin activation.

[0005] Extrinsic blood coagulation is initiated by the formation of acomplex between factor VIIa and tissue factor. This complex betweenfactor VIIa and tissue factor will join the intrinsic pathway at thestage of factor X and IX activation.

[0006] In general, extrinsic blood coagulation is reported to beimportant for hypercoagulation and physiological coagulation underpathological conditions.

[0007] Examples of known anticoagulants include a thrombin inhibitorsuch as heparin, as well as warfarin. However, since a thrombininhibitor acts on downstream reactions of the blood coagulation cascadeand hence cannot control the consumption of coagulation factors thatlead to thrombin generation upon excess inhibition of coagulation, sucha thrombin inhibitor involves a problem of hemorrhage tendency inclinical use. Likewise, warfarin inhibits the production of many bloodcoagulation factors and also involves a problem of hemorrhage tendencyin clinical use, as in the case of a thrombin inhibitor.

[0008] As mentioned above, factor VIIa is located upstream in theextrinsic pathway and hence an inhibitor against factor VIIa will notaffect the intrinsic coagulation pathway. That is, such an inhibitorwill be able to leave the resistance against hemorrhage. This suggeststhat a factor VIIa inhibitor is expected to reduce the hemorrhagetendency, a side effect of existing anticoagulants. Thus, a factor VIIainhibitor is expected to be effective in preventing or treatingpathological conditions associated with the extrinsic coagulationpathway, e.g., chronic thrombosis (more specifically, postoperative deepvein thrombosis, post-PTCA restenosis, DIC (disseminated intravascularcoagulation), cardioembolic strokes, cardiac infarction and cerebralinfarction).

[0009] To date, some compounds have been reported as factor VIIainhibitors (see, e.g., WO00/41531, WO00/35886, WO99/41231, EP921116A,WO00/15658, WO00/30646, WO00/58346).

[0010] However, all of these compounds are insufficient to have aninhibitory activity against factor VIIa or a selective inhibitoryactivity against extrinsic blood coagulation; there is a need to developan agent having an improved inhibitory activity or an improved selectiveinhibitory activity.

[0011] Recent studies on enzyme inhibitors have tended to employcomputational procedures, in which a three-dimensional enzyme modelbased on X-ray crystal structure analysis or the like is displayed onthe screen of a computer to design a candidate compound which may havean inhibitory activity or to perform computer-aided virtual screening.Factor VIIa (hereinafter also referred to as “FVIIa”) has also beenstudied by X-ray structure analysis to determine its three-dimensionalstructure in free form, in complex with soluble tissue factor (thiscomplex being hereinafter also referred to as “factor VIIa/solubletissue factor” or “FVIIa/sTF), and in complex with a protein inhibitor(Nature, 380, 41-46, 1996; J. Mol. Biol, 285, 2089-2104, 1999; Proc NatlAcad Sci USA., 96, 8925-8930; J Struct Biol., 127, 213-223, 1999;Nature, 404, 465-470, 2000).

[0012] However, computational virtual docking techniques result ininaccurate estimation at present (Guidebook on Molecular Modeling DrugDesign, 129-133, 1996, ACADEMIC PRESS); on the other hand, an enzymemolecule frequently undergoes an inhibitor brinding-inducedconformational change called induced fit (Guidebook on MolecularModeling Drug Design, 133-134, 1996, ACADEMIC PRESS). For computer-aideddesign of inhibitors, it is therefore most desirable to perform X-raystructure analysis on each inhibitor or its structurally similarinhibitor in complex with an enzyme to clarify the details of thebinding mode between inhibitor and enzyme at the atomic level. In allpreviously reported crystals containing factor VIIa, however,irreversible inhibitors or protein inhibitors occupy the active sites offactor VIIa, which may be used as inhibitor-binding sites. Such crystalscannot be used for X-ray crystal structure analysis of a complex betweenfactor VIIa and a low-molecular weight reversible inhibitor (e.g.,having a molecular weight less than 1000). Generally, proteincrystallization usually requires high purity. A problem of proteasecleavage often arises in purifying such high-purity proteins(Crystallization of Nucleic Acids and Proteins, A Practical Approach,34, 1992, IRL PRESS). In particular, a problem of self-cleavage arisesin purifying and crystallizing a protease such as factor VIIa. For thisreason, an irreversible inhibitor is often used in purification andcrystallization because once binding occurs, the irreversible inhibitorwill not be released from the protease and allows complete prevention ofself-cleavage during purification and crystallization. However, in thecase of a complex with a low-molecular weight reversible inhibitor, itinvolves technical difficulties because there is no guarantee thatself-cleavage is completely prevented during crystallization. Indeed,there has been no report showing the crystallization orthree-dimensional structure of a complex between factor VIIa and alow-molecular weight reversible factor VIIa inhibitor.

DISCLOSURE OF THE INVENTION

[0013] An object of the present invention is to provide a peptidederivative useful as a medicament, which has an inhibitory activityagainst blood. coagulation factor VIIa or which has an excellentselective inhibitory effect on extrinsic blood coagulation.

[0014] Another object of the present invention is to provide a crystalwhich can be used for X-ray crystal analysis to clarify thethree-dimensional structure of a complex between factor VIIa/solubletissue factor and a low-molecular weight reversible factor VIIainhibitor, as well as a method for preparing the crystal. Yet anotherobject of the present invention is to provide a method for designing anovel low-molecular weight reversible factor VIIa inhibitor having anexcellent specific or selective inhibitory activity for factor VIIa byusing three-dimensional structure information of the complex crystal, aswell as a low-molecular weight reversible factor VIIa inhibitor designedby the method.

[0015] As a result of extensive and intensive efforts, the inventors ofthe present invention found that a peptide derivative of Formula (1) hadan inhibitory activity against factor VIIa or a selective inhibitoryeffect on extrinsic blood coagulation, which led to the completion ofthe invention.

[0016] Namely, the present invention provides a compound of Formula (1):

[0017] wherein

[0018] R₁ represents a group selected from the following formulae:

[0019] [wherein R₈ represents an amino group, an aminomethyl group or

[0020] (wherein R₉ represents a hydrogen atom, an amino group, a hydroxygroup, an acyl group or an alkoxycarbonyl group having an optionallysubstituted linear or branched C₁-C₆ alkyl as its alkyl moiety, R₁₀represents an amino group, one of X and Y represents ═CH— and the otherrepresents ═N—)];

[0021] R₂ represents a hydrogen atom or a linear or branched C₁-C₆ alkylgroup;

[0022] R₃ represents:

[0023] or

—(CH₂)_(m)—R₁₁

[0024] [wherein m represents an integer of 1 to 6, and R₁₁ represents:

—CONH₂,

[0025]

[0026] (wherein R₁₂ represents a hydrogen atom or a linear or branchedC₁-C₃ alkyl group) or

[0027] R₄ represents a hydrogen atom or a linear or branched C₁-C₆ alkylgroup;

[0028] R₅ represents a linear or branched C₁-C₆ alkyl group or —CH₂—R₁₃(wherein R₁₃ represents an optionally substituted aryl group or anoptionally substituted heterocyclic group);

[0029] R₆ represents a hydrogen atom or a linear or branched C₁-C₆ alkylgroup; and

[0030] R₇ represents an optionally substituted linear or branched C₁-C₆alkyl group or —SO₂—R₁₄ (wherein R₁₄ represents an optionallysubstituted linear or branched C₁-C₈ alkyl group)

[0031] or a tautomer or enantiomer of the compound, or a hydrate orpharmaceutically acceptable salt thereof.

[0032] The present invention also provides a pharmaceutical compositioncomprising a compound of Formula (1). Further, the present inventionprovides an antithrombotic agent comprising the compound. Furthermore,the present invention provides a blood coagulation factor VIIa inhibitorcomprising the compound.

[0033] In addition, the present invention provides a crystal of acomplex between human factor VIIa/human soluble tissue factor and alow-molecular weight reversible factor VIIa inhibitor. In oneembodiment, the low-molecular weight reversible factor VIIa inhibitor isa compound of Formula (1) (wherein each symbol is as defined above).

[0034] Further, the present invention provides a method for preparing acrystal of a complex between human factor VIIa/human soluble tissuefactor and a low-molecular weight reversible factor VIIa inhibitor,which comprises the following steps (i) to (iii):

[0035] (i) preparing human factor VIIa/human soluble tissue factor,which is co-crystallizable with the low-molecular weight reversiblefactor VIIa inhibitor;

[0036] (ii) preparing a concentrated sample for crystallization to addthe low-molecular weight reversible factor VIIa inhibitor, and

[0037] (iii) obtaining the crystal of the complex between human factorVIIa/human soluble tissue factor and the low-molecular weight reversiblefactor VIIa inhibitor from the concentrated sample for crystallizationprepared in (ii) to add a seed crystal of a complex between alow-molecular weight irreversible or reverdible factor VIIa inhibitorand human factor VIIa/human soluble tissue factor. In one embodiment,the low-molecular weight reversible factor VIIa inhibitor is a compoundof Formula (1) (wherein each symbol is as defined above).

[0038] In addition, the present invention provides a medium carrying apart or all of structure coordinate data of a complex between humanfactor VIIa/human soluble tissue factor and a low-molecular weightreversible factor VIIa inhibitor, wherein said data are obtainable byperforming X-ray crystal structure analysis on the above crystalprepared for the complex between human factor VIIa/human soluble tissuefactor and the low-molecular weight reversible factor VIIa inhibitor.

[0039] Further, the present invention provides a method forcomputationally designing a low-molecular weight reversible factor VIIainhibitor using the above coordinate data. In one embodiment, thelow-molecular weight reversible factor VIIa inhibitor is designed tohave a substituent capable of interacting with at least one of Asp60side chain, Tyr94 side chain and Thr98 main chain of the human factorVIIa H chain. In another embodiment, the low-molecular weight reversiblefactor VIIa inhibitor is designed to have a substituent capable ofinteracting with Lys192 side chain of the human factor VIIa H chain. Inyet another embodiment, the low-molecular weight reversible factor VIIainhibitor is designed to have a substituent capable of interacting withat least one of Val170E, Gly170F, Asp170G, Ser170H, Pro170I and Gln217of the human factor VIIa H chain. In yet another embodiment, thelow-molecular weight reversible factor VIIa inhibitor is designed tohave a substituent capable of interacting with the S4 subsite of thehuman factor VIIa H chain through a hole extending from the S4 site tothe S4 subsite.

[0040] Furthermore, the present invention provides a low-molecularweight reversible factor VIIa inhibitor designed by the above method. Inone embodiment, the low-molecular weight reversible factor VIIainhibitor comprises any one of the partial structures shown in thefollowing Class [A-1] or [A-2] as a partial structure capable ofinteracting with the S2 site of human factor VIIa:

Class [A-1]

[0041]

[0042] (wherein X₁ represents O or NH, and X₂ represents a hydrogen atomor a methyl group) or

Class [A-2]

[0043]

[0044] (wherein R₂₃ represents a 6 or 5-membered aromatic ringcontaining a heteroatom(s)).

[0045] In another embodiment, the low-molecular weight reversible factorVIIa inhibitor comprises any one of the partial structures shown in thefollowing Class [B-1], [B-2], [B-3] or [B-4) as a partial structurecapable of interacting with the S1 subsite of human factor VIIa:

Class [B-1]

[0046]

Class [B-2]

[0047]

Class [B-3]

[0048]

[0049] (wherein R₂₄ represents the same partial structures defined asClass [B-2], and R₂₅ represents a 6 or 5-membered aromatic ringcontaining a heteroatom(s)) or

Class [B-4]

[0050]

[0051] (wherein R₂₇ represents a C₁-C₃ alkylene group, R₂₄ representsthe same partial structures defined as Class [B-2], and R₂₆ representsthe same partial structures defined as Class [B-3]).

[0052] In yet another embodiment, the low-molecular weight reversiblefactor VIIa inhibitor comprises any one of the partial structures shownin the following Class [C-1] or [C-2] as a partial structure capable ofinteracting with the S4 site of human factor VIIa:

Class [C-1]

[0053]

[0054] (wherein X₃ represents O, NH or CH₂, and R₂₈ represents a 6 or5-membered aromatic ring containing a heteroatom(s)) or

Class [C-2]

[0055]

[0056] (wherein X₄ represents NH, S or O, and X₅, X₆, X₇, X₈, X₉ and X₁₀each independently represent N or CH).

[0057] In yet another embodiment, the low-molecular weight reversiblefactor VIIa inhibitor comprises any one of the partial structures shownin the above Class [A-1] or [A-2] as a partial structure capable ofinteracting with the S2 site of human factor VIIa, any one of thepartial structures shown in the above Class [B-1], [B-2], [B-3] or [B-4]as a partial structure capable of interacting with the S1 subsite, andany one of the partial structures shown in the above Class [C-1] or[C-2] as a partial structure capable of interacting with the S4 site.

BRIEF DESCRIPTION OF DRAWINGS

[0058]FIG. 1 shows the three-dimensional conformation of the bindingsites between human factor VIIa and Compound (1).

[0059]FIG. 2 shows a schematic view of the binding sites between humanfactor VIIa and Compound (1).

[0060]FIG. 3 shows the S4 site of human factor VIIa upon binding toD-Phe-Phe-Arg-cmk (left) or Compound (1) (right).

BEST MODE FOR CARRYING OUT THE INVENTION

[0061] In the definition of a compound of Formula (1), the followinggroup defined as R₁:

[0062] preferably has the following formula:

[0063] wherein R₈ preferably represents the following formula:

[0064] Examples of the acyl group defined as R₉ in the formula for R₈:

[0065] include alkylcarbonyl groups such as a formyl group, an acetylgroup, a propionyl group, a butyryl group, an isobutyryl group, avaleryl group, an isovaleryl group, a pivaloyl group, a caproyl groupand a phenylacetyl group; alkenylcarbonyl groups such as an acryloylgroup, a propioloyl group, a methacryloyl group, a crotonoyl group andan isocrotonoyl group; and arylcarbonyl groups such as a benzoyl group.Preferred is an alkylcarbonyl group having a linear or branched C₁-C₆alkyl as its alkyl moiety. Particularly preferred are an acetyl group, apropionyl group, a butyryl group, an isobutyryl group and an isovalerylgroup.

[0066] The alkoxycarbonyl group having an optionally substituted linearor branched C₁-C₆ alkyl as its alkyl moiety, defined as R₉ in theformula for R₈:

[0067] is preferably an alkoxycarbonyl group having an optionallysubstituted linear or branched C₁-C₄ alkyl as its alkyl moiety (whereinexamples of a substituent include a phenyl group). Particularlypreferred are a methoxycarbonyl group, an ethoxycarbonyl group, at-butoxycarbonyl group and a benzyloxycarbonyl group.

[0068] In the present invention, when expressed as “optionallysubstituted” or when several substitutions are possible for a givengroup or moiety, it is meant that the group or moiety may be substitutedwith one or more substituents.

[0069] R₉ in the formula for R₈:

[0070] is preferably a hydrogen atom, an amino group, a hydroxy group,an acetyl group, a propionyl group, a butyryl group, an isobutyrylgroup, an isovaleryl group, a methoxycarbonyl group, an ethoxycarbonylgroup, a t-butoxycarbonyl group or a benzyloxycarbonyl group.

[0071] The following group defined as R₁:

[0072] preferably has the following formula:

[0073] The following group defined as R₁:

[0074] preferably has the following formula:

[0075] The following group defined as R₁:

[0076] preferably has the following formula:

[0077] The following group defined as R₁:

[0078] preferably has the following formula:

[0079] The following group defined as R₁:

[0080] preferably has the following formula:

[0081] The following group defined as R₁:

[0082] preferably has the following formula:

[0083] The linear or branched C₁-C₆ alkyl group defined as R₂ ispreferably a linear or branched C₁-C₃ alkyl group, and particularly amethyl group.

[0084] The following group defined as R₃:

[0085] preferably has the following formula:

[0086] m in the group —(CH₂)_(m)—R₁₁ defined as R₃ is preferably aninteger of 1 to 3, and particularly 2.

[0087] R₁₁ in the group —(CH₂)_(m)—R₁₁ defined as R₃ is preferably—CONH₂,

[0088] or

[0089] (wherein R₁₂ preferably represents a hydrogen atom or a linear orbranched C₁-C₃ alkyl group, and particularly represents a methyl group).

[0090] The linear or branched C₁-C₆ alkyl group defined as R₄ ispreferably a linear or branched C₁-C₃ alkyl group, and particularly amethyl group.

[0091] The linear or branched C₁-C₆ alkyl group defined as R₅ ispreferably a linear or branched C₁-C₄ alkyl group.

[0092] The optionally substituted aryl group as R₁₃ in the group—CH₂—R₁₃ defined as R₅ is preferably a group of the following formula:

[0093] [wherein R₁₅ preferably represents a hydrogen atom, an optionallysubstituted aryl group (wherein examples of the aryl group include aphenyl group and a naphthyl group, with a phenyl group being preferred,and examples of a substituent include a linear or branched C₁-C₃ alkoxygroup, a linear or branched C₁-C₃ alkyl group which may be substitutedwith a halogen atom, a nitro group and an amino group), a C₁-C₃ alkylgroup which may be substituted with a halogen atom, a linear or branchedC₁-C₃ alkoxy group, a halogen atom, an arylcarbonyl group (whereinexamples of the aryl group include a phenyl group and a naphthyl group,with a phenyl group being preferred), an alkylcarbonyl group having alinear or branched C₁-C₃ alkyl as its alkyl moiety, a nitro group, or anamino group, and particularly represents a hydrogen atom, a t-butylgroup, a methoxy group, a bromine atom, a chlorine atom, a benzoylgroup, or a phenyl group which may be substituted with a methoxy groupor a trifluoromethyl group or a nitro group or an amino group] or

[0094] (wherein R₁₆ preferably represents a hydrogen atom or a linear orbranched C₁-C₆ alkyl group, and particularly represents a hydrogenatom).

[0095] The optionally substituted heterocyclic group as R₁₃ in the group—CH₂—R₁₃ defined as R₅ contains a 5- to 10-membered monocyclic orcondensed ring having at least one nitrogen atom, oxygen atom and/orsulfur atom as a ring member. Examples include furan, thiophene, pyran,pyrrole, pyridine, indole, benzofuran, benzothiophene, benzopyran andbenzothiopyran. Examples of a substituent on the optionally substitutedheterocyclic group include those listed below for R₁₇ and R₁₈.

[0096] The optionally substituted heterocyclic group as R₁₃ in the group—CH₂—R₁₃ defined as R₅ is preferably a group of the following formula:

[0097] In the above formula, R₁₇ preferably represents a hydrogen atom,a hydroxy group, a linear or branched C₁-C₆ alkyl group, a linear orbranched C₁-C₆ alkoxy group, —O—(CH₂)_(n)—OH (wherein n represents aninteger of 1 to 5), —O—(CH₂)_(p)—COOH (wherein p represents an integerof 1 to 5), —O—(CH₂)_(q)—NH₂ (wherein q represents an integer of 1 to5),

[0098] (wherein R₁₉ represents a hydrogen atom, a hydroxy group, acarboxyl group, a linear or branched C₁-C₆ alkyl group, a halogen atom,a linear or branched C₁-C₆ alkoxy group, or an alkoxycarbonyl grouphaving a linear or branched C₁-C₃ alkyl as its alkyl moiety), or—OSO₂—R₂₀ (wherein R₂₀ represents a linear or branched C₁-C₆ alkyl groupor a benzyl group).

[0099] Above all, R₁₇ is preferably a hydrogen atom, a hydroxy group, amethyl group, a linear or branched C₁-C₃ alkoxy group, —O—(CH₂)_(n)—OH(wherein n represents an integer of 1 to 3), —O—(CH₂)_(p)—COOH (whereinp represents an integer of 1 to 3), —O—(CH₂)_(q)—NH₂ (wherein prepresents an integer of 1 to 3), —OSO₂—R₂₀ (wherein R₂₀ particularlyrepresents an ethyl group, an n-propyl group, an i-propyl group or abenzyl group), a benzyloxy group, a 3- or 4-hydroxybenzyloxy group, or a3- or 4-carboxybenzyloxy group.

[0100] R₁₈ preferably represents a hydrogen atom, a linear or branchedC₁-C₆ alkyl group, a linear or branched C₁-C₆ alkylsulfonyl group, or anoptionally substituted arylsulfonyl group (wherein the aryl group ispreferably a phenyl group, and examples of a substituent include alinear or branched C₁-C₃ alkoxy group, a linear or branched C₁-C₃ alkylgroup which may be substituted with a halogen atom, a nitro group and anamino group), and particularly represents a hydrogen atom, a methylgroup, a methanesulfonyl group or a benzenesulfonyl group.

[0101] The linear or branched C₁-C₆ alkyl group defined as R₆ ispreferably a linear or branched C₁-C₃ alkyl group.

[0102] Examples of a substituent on the optionally substituted linear orbranched C₁-C₆ alkyl group defined as R₇ include a carboxyl group, anamino group, a mono- or di-substituted alkylamino group having a C₁-C₆alkyl as its alkyl moiety, and an alkylcarbonylamino group having aC₁-C₆ alkyl as its alkyl moiety.

[0103] The alkyl moiety of the optionally substituted linear or branchedC₁-C₆ alkyl group defined as R₇ is preferably a linear or branched C₁-C₄alkyl group.

[0104] The optionally substituted linear or branched, C₁-C₆ alkyl groupdefined as R₇ is preferably a linear or branched C₁-C₄ alkyl group or agroup of the following formula:

[0105] [wherein k represents an integer of 0 to 3, and R₂₁ represents ahydrogen atom or —NHR₂₂ (wherein R₂₂ represents a linear or branchedC₁-C₃ alkyl group or an alkylcarbonyl group having a linear or branchedC₁-C₃ alkyl as its alkyl moiety)].

[0106] Above all, in the formula:

[0107] k is particularly an integer of 0 to 2, and R₂₁ is preferably ahydrogen atom or —NHR₂₂ (wherein R₂₂ represents a methyl group or anacetyl group).

[0108] Examples of a substituent on the optionally substituted linear orbranched C₁-C₈ alkyl group defined as R₁₄ in the group —SO₂—R₁₄ definedas R₇ include (a) a carboxyl group, (b) an alkoxycarbonyl group having alinear or branched C₁-C₃ alkyl as its alkyl moiety, and (c) a phenylgroup which may be substituted with a carboxyl group or the like.

[0109] The alkyl moiety of the optionally substituted linear or branchedC₁-C₈ alkyl group defined as R₁₄ is preferably a linear or branchedC₁-C₆ alkyl group.

[0110] The optionally substituted linear or branched C₁-C₈ alkyl groupdefined as R₁₄ is preferably (a) an optionally substituted linear orbranched C₁-C₆ alkyl group (wherein said alkyl group may be substitutedwith a carboxyl group or an alkoxycarbonyl group having a linear orbranched C₁-C₃ alkyl as its alkyl moiety), or (b) —CH₂—R₂₃ (wherein R₂₃represents an optionally substituted phenyl group, which may besubstituted with a carboxyl group or the like).

[0111] In particular, R₁₄ is preferably a benzyl group, a 2-, 3- or4-carboxybenzyl group, or an optionally substituted linear or branchedC₁-C₄ alkyl group (wherein said alkyl group may be substituted with acarboxyl group or an alkoxycarbonyl group having a linear or branchedC₁-C₃ alkyl as its alkyl moiety).

[0112] R₁ is preferably selected from the following formulae:

[0113] [wherein R₈ represents:

[0114] (wherein R₉ represents a hydrogen atom, an amino group, a hydroxygroup, an acyl group, or an alkoxycarbonyl group having an optionallysubstituted linear or branched C₁-C₆ alkyl as its alkyl moiety)].

[0115] Above all, R₁ is particularly selected from the followingformulae:

[0116] [wherein R₈ represents:

[0117] (wherein R₉ represents a hydrogen atom, an amino group, a hydroxygroup, an acetyl group, a propionyl group, a butyryl group, anisobutyryl group, an isovaleryl group, a methoxycarbonyl group, anethoxycarbonyl group, a t-butoxycarbonyl group or a benzyloxycarbonylgroup)].

[0118] R₂ is preferably a hydrogen atom or a linear or branched C₁-C₃alkyl group, and particularly a hydrogen atom or a methyl group.

[0119] R₃ is preferably a group of the following formula:

[0120] or

—(CH₂)_(m)—R₁₁

[0121] [wherein m represents an integer of 1 to 3, and R₁₁ represents:

—CONH₂,

[0122]

[0123] (wherein R₁₂ represents a hydrogen atom or a methyl group) or

[0124] Also preferred is a compound, in which R₃ represents a linear orbranched C₁-C₆ alkyl group or —(CH₂)_(m)—R₁₁ (wherein m and R₁₁ are asdefined above).

[0125] Also preferred is a compound, in which R₃ represents:

[0126] and R₇ represents —SO₂—R₁₄ (wherein R₁₄ is as defined above).

[0127] In particular, R₃ is preferably a group of the following formula:

[0128] R₄ is preferably a hydrogen atom or a linear or branched C₁-C₃alkyl group, and particularly a hydrogen atom or a methyl group.

[0129] R₅ is preferably a linear or branched C₁-C₆ alkyl group or—CH₂—R₁₃ [wherein R₁₃ represents a group selected from the followingformulae:

[0130] (wherein

[0131] R₁₅ represents a hydrogen atom, an optionally substituted arylgroup, a C₁-C₃ alkyl group which may be substituted with a halogen atom,a linear or branched C₁-C₃ alkoxy group, a halogen atom, an arylcarbonylgroup, an alkylcarbonyl group having a linear or branched C₁-C₃ alkyl asits alkyl moiety, a nitro group, or an amino group;

[0132] R₁₆ represents a hydrogen atom or a linear or branched C₁-C₆alkyl group;

[0133] R₁₇ represents a hydrogen atom, a hydroxy group, a linear orbranched C₁-C₆ alkyl group, a linear or branched C₁-C₆ alkoxy group,—O—(CH₂)_(n)—OH (wherein n represents an integer of 1 to 5),—O—(CH₂)_(p)—COOH (wherein p represents an integer of 1 to 5),—O—(CH₂)_(q)—NH₂ (wherein q represents an integer of 1 to 5),

[0134] (wherein R₁₉ represents a hydrogen atom, a hydroxy group, acarboxyl group, a linear or branched C₁-C₆ alkyl group, a halogen atom,a linear or branched C₁-C₆ alkoxy group, or an alkoxycarbonyl grouphaving a linear or branched C₁-C₃ alkyl as its alkyl moiety), or—OSO₂—R₂₀ (wherein R₂₀ represents a linear or branched C₁-C₆ alkyl groupor a benzyl group); and

[0135] R₁₈ represents a hydrogen atom, a linear or branched C₁-C₆ alkylgroup, a linear or branched C₁-C₆ alkylsulfonyl group, or an optionallysubstituted-arylsulfonyl group)].

[0136] In particular, R₅ is preferably a linear or branched C₁-C₄ alkylgroup or —CH₂—R₁₃ [wherein R₁₃ represents a group selected from thefollowing formulae:

[0137] (wherein

[0138] R₁₅ represents a hydrogen atom, a t-butyl group, a methoxy group,a bromine atom, a chlorine atom, a benzoyl group, or a phenyl groupwhich may be substituted with a methoxy group or a trifluoromethyl groupor a nitro group or an amino group;

[0139] R₁₇ represents a hydrogen atom, a hydroxy group, a methyl group,a linear or branched C₁-C₃ alkoxy group, —O—(CH₂)_(n)—OH (wherein nrepresents an integer of 1 to 3), —O—(CH₂)_(p)—COOH (wherein prepresents an integer of 1 to 3), —O—(CH₂)_(q)NH₂ (wherein q representsan integer of 1 to 3), —OSO₂—R₂₀ (wherein R₂₀ represents an ethyl group,an n-propyl group, an i-propyl group or a benzyl group), a benzyloxygroup, a 3- or 4-hydroxybenzyloxy group, or a 3- or 4-carboxybenzyloxygroup; and

[0140] R₁₈ represents a hydrogen atom, a methyl group, a methanesulfonylgroup or a benzenesulfonyl group)].

[0141] R₆ is preferably a hydrogen atom or a linear or branched C₁-C₃alkyl group, and particularly a hydrogen atom or a methyl group.

[0142] R₇ is preferably a linear or branched C₁-C₆ alkyl group or agroup of the following formula:

[0143] [wherein k represents an integer of 0 to 3, and R₂₁ represents ahydrogen atom or —NHR₂₂ (wherein R₂₂ represents a linear or branchedC₁-C₃ alkyl group or an alkylcarbonyl group having a linear or branchedC₁-C₃ alkyl as its alkyl moiety)] or

—SO₂—R₁₄

[0144] [wherein R₁₄ represents:

[0145] (i) an optionally substituted linear or branched C₁-C₆ alkylgroup (wherein said alkyl group may be substituted with a carboxyl groupor an alkoxycarbonyl group having a linear or branched C₁-C₃ alkyl asits alkyl moiety); or

[0146] (ii) —CH₂—R₂₃ (wherein R₂₃ represents an optionally substitutedphenyl group)].

[0147] Above all, R₇ is particularly a linear or branched C₁-C₄ alkylgroup or a group of the following formula:

[0148] [wherein k represents an integer of 0 to 2, and R₂₁ represents ahydrogen atom or —NHR₂₂ (wherein R₂₂ represents a methyl group or anacetyl group)] or

—SO₂—R₁₄

[0149] [wherein R₁₄ represents a benzyl group, a 2-, 3- or4-carboxybenzyl group, or an optionally substituted linear or branchedC₁-C₄ alkyl group (wherein said alkyl group may be substituted with acarboxyl group or an alkoxycarbonyl group having a linear or branchedC₁-C₃ alkyl as its alkyl moiety)].

[0150] Having the definition given above for each symbol, preferred is acompound of Formula (1) wherein

[0151] R₁ is a group selected from the following formulae:

[0152] [wherein R₈ represents:

[0153] (wherein R₉ represents a hydrogen atom, an amino group, a hydroxygroup, an acetyl group, a propionyl group, a butyryl group, anisobutyryl group, an isovaleryl group, a methoxycarbonyl group, anethoxycarbonyl group, a t-butoxycarbonyl group or a benzyloxycarbonylgroup)];

[0154] R₂ is a hydrogen atom or a methyl group;

[0155] R₃ is a group of the following formula:

[0156] R₄ is a hydrogen atom or a methyl group;

[0157] R₅ is a linear or branched C₁-C₄ alkyl group or —CH₂—R₁₃ [whereinR₁₃ represents a group selected from the following formulae:

[0158] (wherein

[0159] R₁₅ represents a hydrogen atom, a t-butyl group, a methoxy group,a bromine atom, a chlorine atom, a benzoyl group, or a phenyl groupwhich may be substituted with a methoxy group or a trifluoromethyl groupor a nitro group or an amino group;

[0160] R₁₇ represents a hydrogen atom, a hydroxy group, a methyl group,a linear or branched C₁-C₃ alkoxy group, —O—(CH₂)_(n)—OH (wherein nrepresents an integer of 1 to 3), —O—(CH₂)_(p)—COOH (wherein prepresents an integer of 1 to 3), —O—(CH₂)_(q)—NH₂ (wherein q representsan integer of 1 to 3), —OSO₂—R₂₀ (wherein R₂₀ represents an ethyl group,an n-propyl group, an i-propyl group or a benzyl group), a benzyloxygroup, a 3- or 4-hydroxybenzyloxy group, or a 3- or 4-carboxybenzyloxygroup; and

[0161] R₁₈ represents a hydrogen atom, a methyl group, a methanesulfonylgroup or a benzenesulfonyl group)];

[0162] R₆ is a hydrogen atom or a methyl group; and

[0163] R₇ is a linear or branched C₁-C₄ alkyl group or a group of thefollowing formula:

[0164] [wherein k represents an integer of 0 to 2, and R₂₁ represents ahydrogen atom or —NHR₂₂ (wherein R₂₂ represents a methyl group or anacetyl group)] or

—SO₂—R₁₄

[0165] [wherein R₁₄ represents a benzyl group, a 2-, 3- or4-carboxybenzyl group, or an optionally substituted linear or branchedC₁-C₄ alkyl group (wherein said alkyl group may be substituted with acarboxyl group or an alkoxycarbonyl group having a linear or branchedC₁-C₃ alkyl as its alkyl moiety)].

[0166] Above all, particularly preferred is a compound selected from thefollowing formulae:

[0167] Compounds of Formula (1) have enantiomers; all individualenantiomers and mixtures thereof are intended to be within the scope ofthe present invention. Above all, preferred are compounds having theS-configuration at the carbon atom attached to R₃ and having theR-configuration at the carbon atom attached to R₅ in Formula (1).

[0168] The compounds of the present invention may also be obtained ashydrates.

[0169] Examples of a salt-forming acid include inorganic acids such ashydrochloric acid, hydrobromic acid, hydroiodic acid, sulfuric acid andphosphoric acid, as well as organic acids such as acetic acid, oxalicacid, maleic acid, fumaric acid, citric acid, tartaric acid,methanesulfonic acid and trifluoroacetic acid.

[0170] Each compound of Formula (1) may be administered as apharmaceutical composition in any dosage form suitable for the intendedroute of administration, in combination with one or morepharmaceutically acceptable diluents, wetting agents, emulsifiers,dispersants, auxiliary agents, preservatives, buffers, binders,stabilizers and the like. It may be administered parenterally or orally.

[0171] The dose of the compound can be determined as appropriate for thephysique, age and physical condition of a patient, severity of thedisease to be treated, elapsed time after onset of the disease, etc. Forexample, it is usually used at a dose of 1 to 1000 mg/day/person fororal administration and at a dose of 0.1 to 100 mg/day/person forparenteral administration (by intravenous, intramuscular or subcutaneousroute).

[0172] The compounds of Formula (1) can be prepared as shown in thefollowing Reaction Schemes 1 to 6.

[0173] In Reaction Schemes 1 to 6, the substituents R₁, R₂, . . . andR_(n) are each as defined above, and R₁′, R₂′, and R_(n)′ represent therespective corresponding protected forms of R₁, R₂, . . . and R_(n).Examples of protecting groups include those described in Principle andExperiments of Peptide Synthesis (Maruzen Co., Ltd., 1985) or PROTECTINGGROUP IN ORGANIC SYNTHESIS SECOND EDITION (JOHN WILEY & SONS, INC,1991), e.g., a t-butoxycarbonyl (Boc) group, a benzyloxycarbonyl (Cbz)group, a 9-fluorenylmethoxycarbonyl (Fmoc) group.

[0174] Likewise, P represents a commonly-used protecting group, such asthose described in Principle and Experiments of Peptide Synthesis(Maruzen Co., Ltd., 1985) or PROTECTING GROUP IN ORGANIC SYNTHESISSECOND EDITION (JOHN WILEY & SONS, INC 1991).

[0175] X represents a halogen atom such as chloride, bromide or iodide.

[0176] Starting materials in the individual reaction steps are known perse or cat be prepared in a known manner.

[0177] All reactions in the individual reaction steps can be performedin a known manner.

[0178] Likewise, other starting materials and individual reagents usedhere are also known per se or can be prepared in a known manner.

[0179] The preparation of the compounds according to the presentinvention will be illustrated in more detail, in line with theabove-mentioned reaction schemes.

Reaction Scheme 1

[0180] Intermediate (3) may be obtained through condensation betweenStarting material (1) and Reagent 2 (listed in Table A-1 to Table A-34;this reagent being commercially available or easy to synthesize by knownsynthesis procedures).

[0181] The condensation used here may be accomplished as described inPrinciple and Experiments of Peptide Synthesis (Maruzen Co., Ltd.,1985), for example, by commonly-used active ester method, acid anhydridemethod, azide method or acid chloride method, or using variouscondensing agents. Examples of a condensing agent available for useinclude commonly-used reagents such as those described in PeptideSynthesis Handbook (Novabiochem, 1998), e.g.,N,N′-dicyclohexylcarbodiimide (DCC), water-soluble carbodiimide (WSCI),carbonyldiimidazole (CDI), diphenylphosphorylazide (DPPA), Bop reagent,Pybop reagent, 2-(1H-benzotriazol-1-yl)-1,1,3,3-tetramethyluroniumhexafluorophosphate (HBTU),2-(1H-benzotriazol-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate(TBTU) and 2-(7-azabenzotriazol-1-yl)-1,1,3,3-tetramethyluroniumhexafluorophosphate (HATU). The reaction may be carried out in a routinemanner with an appropriate solvent (e.g., dimethylformamide,dichloromethane) at room temperature or under cooling or heatingconditions.

[0182] Intermediate (4) may be obtained from Intermediate (3) throughappropriate amino deprotection, for example, as described in Principleand Experiments of Peptide Synthesis (Maruzen Co., Ltd., 1985). Thereaction may be carried out in a routine manner with or without anappropriate solvent (e.g., dichloromethane, dimethylformamide) at roomtemperature or under cooling or heating conditions.

[0183] Intermediate (6) may be obtained through condensation betweenIntermediate (4) and Reagent 5 (listed in Table A-1 to Table A-34; thisreagent being commercially available or easy to synthesize by knownsynthesis procedures) in the same manner as described above.

[0184] Intermediate (7) may be obtained from Intermediate (6) throughamino deprotection as described above. The reaction may be carried outin a routine manner with or without an appropriate solvent (e.g.,dichloromethane, dimethylformamide) at room temperature or under coolingor heating conditions.

[0185] Intermediate (9) may be obtained from Intermediate (7) throughcommonly-used alkylation, acylation or sulfonylation with Reagent 8(listed in Table A-1 to Table A-34; this reagent being commerciallyavailable or easy to synthesize by known synthesis procedures). Thereaction may be carried out in a routine manner with an appropriatesolvent (e.g., dimethylformamide, dichloromethane) at room temperatureor under cooling or heating conditions.

[0186] Compound (10) and Intermediate (11) may be derived fromIntermediate (9) in a known manner as described in JP 09-509937 A, theChemistry of Amidines and Imidates (JOHN WILEY & SONS, INC, 1991), etc.

[0187] For example, Compound (10) may be obtained by treatingIntermediate (9) with a strong acid and then reacting it with anammonium salt or ammonia. The reaction may be carried out in a routinemanner with an appropriate solvent (e.g., methanol, ethanol) at roomtemperature or under cooling or heating conditions.

[0188] Compound (10) may also be obtained from Intermediate (11) throughappropriate deprotection, for example, as described in Principle andExperiments of Peptide Synthesis (Maruzen Co., Ltd., 1985). The reactionmay be carried out in a routine manner with or without an appropriatesolvent (e.g., dichloromethane, dimethylformamide, water, ethanol) atroom temperature or under cooling or heating conditions.

Reaction Scheme 2

[0189] Intermediate (14) may be obtained from Starting material (12)through commonly-used alkylation, acylation or sulfonylation withReagent 13 (this reagent being an alkyl halide, an acyl chloride orsulfonyl chloride, which is commercially available or easy to synthesizeby known synthesis procedures). The reaction may be carried out in aroutine manner with an appropriate solvent (e.g., dimethylformamide,dichloromethane) at room temperature or under cooling or heatingconditions.

[0190] Intermediate (16) may be obtained through condensation betweenIntermediate (14) and Reagent 15 (this reagent being anaturally-occurring or modified amino acid, which is commerciallyavailable or easy to synthesize by known synthesis procedures) in thesame manner as described above.

[0191] Intermediate (17) may be obtained from Intermediate (16) throughappropriate deprotection. The reaction may be carried out in a routinemanner with an appropriate solvent (e.g., water, methanol, ethanol) atroom temperature or under cooling or heating conditions.

[0192] Intermediate (19) may be obtained through condensation betweenIntermediate (17) and Reagent 18 (listed in Table A-27; this reagentbeing commercially available or easy to synthesize by known synthesisprocedures), while Compound (20) may be obtained through condensationbetween Intermediate (17) and Reagent 18 in the same manner as describedabove.

[0193] Compound (20) may also be obtained from Intermediate (19) throughappropriate deprotection.

Reaction Scheme 3

[0194] Compound (21) may be obtained from Intermediate (9) throughappropriate deprotection.

[0195] Compound (23) may be obtained through reaction betweenIntermediate (21) and Reagent 22 (listed in Tables A-28 to 29; thisreagent being commercially available or easy to synthesize by knownsynthesis procedures). The reaction may be carried out in a routinemanner with an appropriate solvent (e.g., dichloromethane,dimethylformamide, water, tetrahydrofuran) at room temperature or undercooling or heating conditions.

[0196] Intermediate (24) and Compound (25) may be obtained throughamidination as described above.

[0197] Intermediate (25) may also be obtained from Intermediate (24)through appropriate deprotection.

Reaction Scheme 4

[0198] Intermediate (26) may be obtained from Intermediate (9) in aknown manner, for example, according to the method of Lee, et al.(Bioorg. Med. Chem. Lett. 869-876, 6, 1998).

[0199] Intermediate (28) may be obtained from Intermediate (26) andReagent 27 (this reagent being a compound of Formula: NH₂—R₉ (wherein R₉is as defined above), which is commercially available or easy tosynthesize by known synthesis procedures) in a known manner, forexample, according to the method of Lee, et al. (Bioorg. Med. Chem.Lett. 869-876, 6, 1998).

[0200] Intermediate (30) may be obtined from Intermediate (9) andReagent 29 (this reagent being a compound of Formula: NH₂—R₉ (wherein R₉is as defined above), which is commercially available or easy tosynthesize by known synthesis procedures) in a known manner, forexample, according to the method of Trucker, et al. (Bioorg. Med. Chem.601-616, 8, 2000).

[0201] Intermediate (32) may be obtained from Intermediate (11) andReagent 31 (this reagent being an amine protecting group, such as a Bocgroup or a Cbz group), as described in Principle and Experiments ofPeptide Synthesis (Maruzen Co., Ltd., 1985) or PROTECTING GROUP INORGANIC SYNTHESIS SECOND EDITION (JOHN WILEY & SONS, INC 1991). Examplesof Reagent (31) include a t-butyloxycarbonyl group, a benzyloxycarbonylgroup, an acetyl group and a 9-fluorenylmethyloxycarbonyl group. Thereaction may be carried out in a routine manner with an appropriatesolvent (e.g., dichloromethane, dimethylformamide) at room temperatureor under cooling or heating conditions.

[0202] Compound (33) may be obtained from Intermediate (28), (30) or(32) through appropriate deprotection.

Reaction Scheme 5

[0203] Intermediate (34) may be obtained in the same manner as describedabove for Intermediate (9).

[0204] Intermediate (36) may be obtained from Intermediate (34) andReagent 35 (listed in Tables A-30 to 31; this reagent being commerciallyavailable or easy to synthesize by known synthesis procedures) throughthe Suzuki reaction in the presence of a palladium catalyst, forexample, according to the method of Ellman, et al. (J. Am. Chem. Soc.11171-11172, 161, 1994). This reaction may be carried out in a solventcommonly used for the Suzuki reaction, e.g., an ether solvent, anaromatic hydrocarbon solvent, acetonitrile, dimethylformamide, or amixed solvent thereof with water, preferably in tetrahydrofuran, morepreferably in a mixed solvent of tetrahydrofuran with water. Examples ofa reagent available for use as a palladium catalyst includetetrakis(triphenylphosphine)palladium, palladium acetate,dichlorobis(benzonitrile)palladium andtris(dibenzylideneacetone)dipalladium, withtetrakis(triphenylphosphine)palladium andtris(dibenzylideneacetone)dipalladium being preferred.

[0205] Compound (37) may be obtained from Intermediate (36) throughamidination as described above.

Reaction Scheme 6

[0206] Intermediate (38) may be obtained according to the above ReactionScheme 1.

[0207] Intermediate (40) may be obtained from Intermediate (38) throughcommonly-used alkylation with Reagent 39 (listed in Tables A-32 to 34).The reaction may be carried out in a routine manner in the presence ofan appropriate base (e.g., sodium hydride, cesium carbonate, potassiumcarbonate, sodium hydroxide) using an appropriate solvent (e.g.,dimethylformamide, tetrahydrofuran) at room temperature or under coolingor heating conditions.

[0208] Intermediate (41) may be obtained from Intermediate (40) throughdeprotection as described above.

[0209] Intermediate (42) may be obtained from Intermediate (41) throughalkylation, acylation or sulfonylation with Reagent 8, as describedabove.

[0210] Intermediate (43) may be obtained from Intermediate (42) throughamidination as described above.

[0211] Compound (44) may be obtained from Intermediate (43) throughappropriate deprotection.

[0212] As used herein, the term “low-molecular weight factor VIIainhibitor” refers to an agent having an inhibitory activity againstfactor VIIa. This term encompasses every compound having such aproperty, above all, synthetic or natural low-molecular weight compoundsor peptide derivatives with a molecular weight less than 1000. Theinhibitory activity against factor VIIa may be determined, for example,as described below in the Test Example.

[0213] The term “irreversible factor VIIa inhibitor” refers to a factorVIIa inhibitor having a group capable of reacting with factor VIIa,which makes covalent bond with the factor VIIa. In the case of a serineprotease such as factor VIIa, a chloromethylketone group may be used asa group capable of reacting with the protease to form a covalent bondwith the Ser residue at the active center of the enzyme, resulting inirreversible inhibition. The term “reversible factor VIIa inhibitor”refers to a factor VIIa inhibitor whose binding to factor VIIa is notirreversible. The term “low-molecular weight reversible factor VIIainhibitor” refers to a low-molecular weight factor VIIa inhibitor whosebinding to factor VIIa is not irreversible.

[0214] To overcome the problems, the inventors of the present inventionhave established a method for preparing a crystal of a complex between alow-molecular weight reversible factor VIIa inhibitor and human factorVIIa/human soluble tissue factor. The resulting crystal can be used forX-ray crystal structure analysis to provide accurate three-dimensionalstructure information about the binding mode between the low-molecularweight reversible factor VIIa inhibitor and human factor VIIa. Uponprocessing by a computer, this three-dimensional structure informationallows a visual and numerical representation of the binding mode betweenthe low-molecular weight reversible inhibitor and factor VIIa. This isadvantageous in evaluating interactions important for binding to factorVIIa.

[0215] Starting from the structure of the complex between thelow-molecular weight reversible VIIa inhibitor and factor VIIa, which isdetermined by X-ray structure analysis, it is further possible to designa low-molecular weight reversible inhibitor highly specific to factorVIIa by making virtual modifications to the inhibitor molecule. Suchcomputational virtual evaluation is advantageous in facilitating themolecular design of low-molecular weight reversible inhibitors becauseit requires much less time than actual compound synthesis.

[0216] It is also possible to identify accurate sites allowinginteractions important for the improvement of specificity to factorVIIa, upon analyzing the relationship between factor VIIa-inhibitingactivity or selectivity and the binding mode between a low-molecularweight reversible VIIa inhibitor and factor VIIa. Based on the thusconfirmed information about interactions important for the specificityto factor VIIa, the low-molecular weight reversible inhibitor moleculecan further be modified on a computer to have interactions important forthe specificity to factor VIIa in a case where the binding mode betweenthe inhibitor molecule and factor VIIa or its structurally similarserine protease (e.g., thrombin, trypsin, factor Xa) has been identifiedor estimated by X-ray crystal structure analysis and/or computermodeling. Although inhibitor-enzyme interactions are very complexprocesses and there is a limit to accuracy in now-availablecomputational virtual evaluation alone, more efficient molecular designcan be accomplished using such interactions whose effectiveness has beenconfirmed experimentally.

Crystal of a Complex Between Human Factor VIIa/Human Soluble TissueFactor and a Low-Molecular Weight Reversible Factor VIIa Inhibitor

[0217] This refers to a crystal composed of human factor VIIa/humansoluble tissue factor and a low-molecular weight reversible factor VIIainhibitor, which belongs to the orthorhombic system of space groupP2₁2₁2₁ with unit cell parameters a=71.4 Å±5%, b=82.5 Å±5%, c=123.3 Å±5%and α=β=γ=90° and which contains one complex between human factorVIIa/human soluble tissue factor and the reversible factor VIIainhibitor in the asymmetric unit.

[0218] In such a complex crystal, the low-molecular weight reversiblefactor VIIa inhibitor is preferably a compound of Formula (1) (whereineach symbol is as defined above).

Method for Crystallizing a Complex Between Human Factor VIIa/HumanSoluble Tissue Factor and a Reversible Factor VIIa Inhibitor

[0219] Human factor VIIa used for crystallization may be prepared asfollows. Human factor VII is expressed in cells transformed with avector encoding human factor VII, purified by column chromatography andthen converted into the active form, factor VIIa, which is furtherpurified by column chromatography. Instead of this recombinant factorVIIa, a human FVIIa formulation (NovoSeven, Novo Nordisk Pharma Ltd.)may also be used-after purification by column chromatography.

[0220] Human soluble tissue factor used for crystallization may beprepared by expression in appropriate cells or microorganism cells(particularly, E. coli cells) transformed with a vector encoding theextracellular domain of human tissue factor, and subsequent purificationby column chromatography.

[0221] The thus prepared human factor VIIa and human soluble tissuefactor may be mixed in the presence of benzamidine at an excess ratio ofhuman soluble tissue factor to human factor VIIa, and then purified bygel filtration column chromatography with a benzamidine-free buffer togive a human factor VIIa/human soluble tissue factor complex. To thiscomplex, a low-molecular weight reversible factor VIIa inhibitor ofinterest for structure analysis may be added at a concentration ofaround 0.5 mM or at saturation concentration (if less soluble), followedby ultrafiltration to give a concentrated sample for crystallization.

[0222] To prepare a crystal, the concentrated sample for crystallizationmay be subjected to vapor diffusion methods at a temperature of 25° C.in a solution of 100 mM sodium cacodylate buffer (pH 5.0), 6% to 7.5%PEG4000, 5 mM CaCl₂ and 5% glycerol (Crystallization of Nucleic Acidsand Proteins: A practical Approach, 82-90, 1992, IRL PRESS). Duringcrystallization, it is necessary to add a seed solution prepared bycrushing and diluting a crystal of a complex between a low-molecularweight irreversible or reversible factor VIIa inhibitor and human factorVIIa/human soluble tissue factor in 100 mM sodium cacodylate buffer (pH5.0), 9% PEG4000 and 5 mM CaCl₂ using a homogenizer. About a monthlater, long rod crystals (maximum size: about 1.0 mm long×0.05 mmdiameter) may be obtained for a complex between the low-molecular weightreversible factor VIIa inhibitor and human factor VIIa/human solubletissue factor. Crystallization procedures and solution conditions arenot limited to those described above only. For example, crystallizationmay also be accomplished by static batch methods, free interfacediffusion methods or dialysis methods, in addition to vapor diffusionmethods.

[0223] In such a crystallization method, the low-molecular weightreversible factor VIIa inhibitor is preferably a compound of Formula (1)(wherein each symbol is as defined above).

Medium Carrying a Part or all of Structure Coordinate Data of a ComplexBetween Human Factor VIIa/Human Soluble Tissue Factor and aLow-Molecular Weight Reversible Factor VIIa Inhibitor

[0224] The coordinates of a complex between a low-molecular weightreversible factor VIIa inhibitor and human factor VIIa/human solubletissue factor may be obtained by revealing the three-dimensionalstructure of this complex crystal using X-ray crystal structureanalysis, one of the three-dimensional structure determinationtechniques. In this technique, a crystal is irradiated withmonochromatized X-ray beams to collect the intensity data of diffractionspots, based on which the electron density in the crystal unit iscalculated to determine the positions of individual atoms. Thethree-dimensional positions of individual atoms and a variable parameterrepresenting atomic thermal vibration called the temperature factor arerefined to minimize the difference between calculated (Fc) and observed(Fo) diffraction intensity data, thereby giving the final coordinatedata of the crystal structure. By way of illustration, theabove-mentioned procedures is applied to the following compoundsdisclosed herein as examples for a low-molecular weight reversiblefactor VIIa inhibitor to prepare crystals of their respective complexeswith factor VIIa/human soluble tissue factor, followed by X-ray crystalstructure analysis to clarify their binding modes with factor VIIa.

[0225] Table 36 shows the coordinate data of a complex between Compound(1) and human factor VIIa/human soluble tissue factor, given in PDBformat commonly used in the art for recording three-dimensionalcoordinates of proteins. In Table 36, the first line denotes the latticetype and symmetry of the crystal. The second and subsequent linescontain the structure coordinate data, including, from the left, atomicnumber, atom name, amino acid residue name, chain ID, amino acid residuenumber, X, Y, Z, occupancy, temperature factor, segment ID (equal tochain ID in this case) and atom type. The unit of coordinates is in Å.Amino acid residues are numbered on the basis of the residue number ofthe corresponding chymotrypsin amino acid residue, as described inNature, vol. 380, pages 41-46, 1996. Factor VIIa are composed of twopolypeptide chains: the longer one is herein referred to as the H chainand the shorter one as the L chain. In Table 36, chain ID indicates thefollowing: H: factor VIIa H chain; L: factor VIIa L chain; T: solubletissue factor; C: calcium ion; W: water molecule or I: low-molecularweight reversible factor VIIa inhibitor.

[0226] In the present invention, a part of coordinate data is intendedto mean partial data of structure coordinates obtained by X-ray crystalstructure analysis, particularly the coordinate data covering alow-molecular weight reversible factor VIIa inhibitor and itssurrounding residues, expressed in three-dimensional form. Likewise,Table 37 shows the coordinate data of a complex between Compound (2) andhuman factor VIIa/human soluble tissue factor, obtained by X-ray crystalstructure analysis. The coordinate data shown in Table 37 is given inPDB format for residues located exclusively within 10 Å of Compound (2).

[0227] A medium containing a part or all of coordinate data is intendedto mean a computer memory or any disk device carrying a part or all ofcoordinate data in PDB format or equivalent information.

Method for Computationally Designing a Novel Low-Molecular WeightReversible Factor VIIa Inhibitor using the Analyzed Coordinate Data

[0228] There are many computer programs for representing thethree-dimensional structure of molecules such as proteins. When thesesoftware programs are combined with the structure coordinates obtainedby X-ray crystal structure analysis, it is possible to makecomputer-aided visual representation of the structure of a complexbetween a low-molecular weight reversible VIIa inhibitor and humanfactor VIIa/human soluble tissue factor, particularly the structuresurrounding the low-molecular weight reversible factor VIIa inhibitor.This allows visual recognition of interactions between the low-molecularweight reversible factor VIIa inhibitor and human FVIIa. FIG. 1 shows athree-dimensional view of Compound (1) bound to active site pockets ofhuman factor VIIa. The peptide compound of the present inventionincluding Compound (1) will bind to human factor VIIa at 4 sites, whichare designated as S1 site, S2 site, S4 site and S1 subsite,respectively. Each active site pocket is composed of amino acid residuesfrom the human factor VIIa H chain. Hereinafter, it is not specificallynoted that amino acid residues constituting active sites are found in Hchain. FIG. 2 shows a schematic view of the binding mode, along withmain amino acid residues of human factor VIIa used for constituting theindividual sites. The peptide compound including Compound (1) will bindto these residues via hydrogen bonding, ionic bonding, as well as vander Waals interaction. As used herein, the term “hydrogen bonding”refers to an electric dipole-electric dipole interaction in the form ofX—H . . . Y, established by sandwiching hydrogen between a X—H group(wherein X represents an electronegative group) and otherelectronegative group Y having an unshared electron pair. This term alsoencompasses an interaction between ion and dipole, one of which ispositively or negatively charged at physiological pH. Typically, such aninteraction occurs when X and Y are N or O. The term “ionic bonding”refers to an electrostatic interaction established between a groupnegatively charged at physiological pH (e.g., carboxylic acid) and agroup positively charged at physiological pH (e.g., amidino or amine).The term “van der Waals interaction” refers to an interaction betweenany atoms, which serves as a weak attraction at an appropriate distanceapart, whereas it serves as a strong repulsion at a distance less than athreshold. Every atomic species has a value called the van der Waalsradius. The strongest attraction is established when a distance betweentwo atoms is the sum of their van der Waals radii.

[0229] In these software programs, it is also possible to make virtualmodification of the structure of an inhibitor molecule and to make arough energy estimation for the influence of the modified inhibitormolecule on its binding by calculating a value called the molecularforce field energy. Starting from the structure coordinates determinedby X-ray crystal structure analysis, it is further possible to design anovel inhibitor capable of establishing a stronger binding to humanfactor VIIa by making virtual modification of the inhibitor using suchprograms. Such strategy is advantageous in designing low-molecularweight reversible inhibitors specific to factor VIIa because it requiresmuch less time for evaluation than actual compound synthesis. Examplesof such computer programs include, but are not limited to, QUANTA,InsightII, CHARMM, Discover and Ludi (Accelrys Inc) as well as Sybyl(Tripos Inc).

[0230] In this way, virtual modifications and evaluations can be made oninhibitors using three-dimensional structure information. However,inhibitor-enzyme binding is a very complex process and there is a limitto accuracy in now-available virtual evaluation. For this reason, aplurality of low-molecular weight reversible factor VIIa inhibitors maybe analyzed for the relationship between their factor VIIa-inhibitingactivity or selectivity and their binding modes determined by X-raycrystal structure analysis in order to identify sites and interactionsimportant for binding and specificity to human factor VIIa. The thusidentified sites and interactions will in turn allow computer-aideddesign of a low-molecular weight reversible inhibitor specific to humanfactor VIIa. In this way, a problem of accuracy in computational virtualevaluation of the binding activity can be overcome using suchexperimentally confirmed information on binding modes.

[0231] Table 41 shows the hydrogen bonding between Compound (1) and S2site of human factor VIIa. Compound (1) has an amide group at a positionwhere it binds to the S2 site, through which hydrogen bonds are formedbetween its amino moiety and the side chain carboxylic acid of Asp60,the side chain hydroxy group of Tyr94 and the main chain carbonyl oxygenof Thr98. In addition, data in Table 38 indicate that the selectivityagainst thrombin is higher in low-molecular weight reversible factorVIIa inhibitors capable of hydrogen bonding with these amino acidresidues at the S2 site than in factor VIIa inhibitors incapable ofhydrogen bonding. These findings suggest that the establishment of suchhydrogen bonding is advantageous in providing the specificity to humanfactor VIIa. Since Asp60 is negatively charged at physiological pH, theestablishment of ionic bonding is also advantageous in providing thespecificity to factor VIIa.

[0232] In view of the foregoing, efficient design can be achieved for aninhibitor highly specific to human factor VIIa by modifying theinhibitor structure to include a hydrogen-bearing nitrogen atom (e.g.,an amide group, an amidino group, a guanidino group, aniline, amine) ora hydrogen-bearing oxygen atom (e.g., a hydroxy group) at a positioncapable of hydrogen bonding or ionic bonding with all or some of theside chain carboxylic acid of Asp60, the side chain hydroxy group ofTyr94 and the main chain carbonyl oxygen of Thr98, particularly with theside chain of Asp60. The molecular design may be accomplished such thata hydrogen-bondable atom of the introduced substituent is located at adistance of 2.5 to 3.5 Å from at least one of the side chain oxygen atomof Asp60, the side chain oxygen atom of Tyr94 and the main chain oxygenatom of Thr98. Likewise, an ionic bond may be introduced such that apositively-charged atom of the introduced substituent is located at adistance of 2.5 to 4.5 Å from the side chain oxygen atom of Asp60.Alternatively, after a structure coordinate of a complex between amolecule to be modified and factor VIIa or its structurally similarprotease (e.g., thrombin, trypsin, factor Xa) by modeling or X-raycrystal structure analysis is fitted to the factor VIIa part of thestructure coordinates of the complex between Compound (1) or (2) andhuman factor VIIa/human soluble tissue factor, it may allow to introducea substituent, which has the atoms capable of hydrogen bonding at theoverlap position of the amide group of Compound (1) or (2), into themolecule to be modified.

[0233] Tables 42 and 43 show the hydrogen and/or ionic bonding betweenCompound (1) or (2) and S1 subsite of human factor VIIa, respectively.Each of these inhibitors has a sulfonamide group and/or carboxylic acidat a position where it binds to the S1 subsite, through which a hydrogenor ionic bond is formed with the side chain amine group of Lys192. Inaddition, data in Table 39 indicate that higher selectivity againstthrombin is given by factor VIIa inhibitors capable of hydrogen or ionicbonding with these amino acid residues at the S1 subsite, particularlyby those having carboxylic acid. These findings suggest that theestablishment of such hydrogen or ionic bonding is advantageous inproviding the specificity to human factor VIIa.

[0234] In view of the foregoing, efficient design can be achieved for aninhibitor highly specific to human factor VIIa by modifying theinhibitor structure to include carboxylic acid or a biologicalequivalent thereof (e.g., sulfonic acid, sulfonamide, sulfonurea,tetrazole) at a position capable of hydrogen or ionic bonding with theside chain amino group of Lys192. The molecular design may beaccomplished such that a hydrogen-bondable atom of the introducedsubstituent is located at a distance of 2.5 to 3.5 Å from the side chainnitrogen atom of Lys192. Likewise, an ionic bond may be introduced suchthat a negatively-charged atom of the introduced substituent is locatedat a distance of 2.5 to 4.5 Å from the side chain nitrogen atom ofLys192. Alternatively, after a structure coordinate of a complex betweena molecule to be modified and factor VIIa or its structurally similarprotease (e.g., thrombin, trypsin, factor Xa) by modeling or X-raycrystal structure analysis is fitted to the factor VIIa part of thestructure coordinates of the complex between Compound (1) or (2) andhuman factor VIIa/human soluble tissue factor, it may allow to introducea substituent, which has the atoms capable of hydrogen or ionic bondingat the overlap position of the sulfonamide group of Compound (2) or thecarboxylic acid moiety of Compound (1), into the molecule to bemodified. Since the position of Lys192 will vary depending on thestructure of a compound bound thereto, the molecule may also be modifiedto establish hydrogen or ionic bonding with each position of Lys192 whenthe Compound (1) or the Compound (2) is bounded. Furthermore, takinginto account the flexibility of Lys192, the above strategy may also beapplied to the structure adjusted to ensure a stable position of theLys192 side chain in light of molecular force field energy.

[0235] Tables 44 and 45 show the van der Waals interaction betweenCompound (1) or (2) and S4 site of human factor VIIa, respectively.These compounds establish van der Waals interactions and hydrophobicinteractions with the Trp215 side chain, the Gly216 main chain, theGln217 side chain, the Val170E side chain, the Gly170F main chain, theAsp170G main chain, the Ser170H main and side chains, as well as thePro170I side chain, among amino acid residues constituting the S4 site.In addition, data in Table 40 indicate that the selectivity againstthrombin is higher in Compounds (1) and (2) than in compounds modifiedto have a smaller area for interactions with these amino acid residues.These findings suggest that the establishment of van der Waals andhydrophobic interactions with these amino acid residues, particularlywith Val170E, Gly170F, Asp170G, Ser170H, Pro170I and Gln217, isadvantageous in providing the specificity to human factor VIIa. As usedherein, the term “hydrophobic interaction” refers to a phenomenon inwhich nonpolar groups (e.g., an alkyl group, a benzene ring) areassociated in water. Water molecules surrounding such nonpolar groupsare in low-entropy state and hence energetically unstable. For thisreason, the nonpolar groups are associated and interacted with eachother to give a smaller surface area in contact with water.

[0236] In view of the foregoing, efficient design can be achieved for aninhibitor highly specific to human factor VIIa by modifying theinhibitor structure to include a more hydrophobic group (e.g., a Bi-Phegroup, a naphthyl group, an indole group) at a position capable of vander Waals and hydrophobic interactions with these amino acid residues.The molecular design may be accomplished such that atoms in theintroduced substituent are located at a distance of 3.5 to 4.2 Å fromatoms in these amino acid residues. Alternatively, after a structurecoordinate of a complex between a molecule to be modified and factorVIIa or its structurally similar protease (e.g., thrombin, trypsin,factor Xa) by modeling or X-ray crystal structure analysis is fitted tothe factor VIIa part of the structure coordinates of the complex betweenCompound (1) or (2) and human factor VIIa/human soluble tissue factor,it may allow to introduce a substituent, which has the hydrophobic atomsat the overlap position of the indole moiety of Compound (1) or thebiphenyl moiety of Compound (2), into the molecule to be modified.

[0237]FIG. 3 shows the molecular surface of the S4 site in factor VIIaupon binding to D-Phe-Phe-Arg chloromethylketone (Nature, 380, 41-46,1996, PDB=1DAN) or Compound (1). Upon binding to Compound (1), thereappears a hole extendable to a space under the S4 site, which is notobserved upon binding to D-Phe-Phe-Arg chloromethylketone. There hasbeen no report showing such a hole or a compound resulting in such ahole. This behavior is caused by a change in the position of the Gln217side chain when the indole ring of Compound (1) binds to a specificposition in the S4 site. Under this hole, there is a space surrounded bythe Cys168 side chain, the Ser170B side chain, the Ile176 side chain,the Cys182 side chain, the Trp 215 side chain, the Gly 216 main chain,the Gln 217 main and side chains, the His 224 main and side chains, thePhe225 main and side chains, the Gly 226 main chain, as well as theVal227 side chain. This space is hereinafter referred to as S4 subsite.By allowing a substituent to protrude through this hole, it is possibleto establish hydrogen bonding, van der Waals interactions andhydrophobic interactions with these S4 subsite residues. When acomparison of three-dimensional structure is made with known bloodcoagulation-related serine proteases including thrombin, none of theseproteases has a space corresponding to the S4 subsite; the establishmentof interactions with the S4 subsite is advantageous in providing thespecificity to human factor VIIa. For example, in a case where Compound(1) is used as an initial model for molecular design, a substituentintroduced at the 5-position of the indole moiety may be allowed toprotrude through this hole toward the direction of the S4 subsite.

[0238] In view of the foregoing, the compound structure can be modifiedto include a hydrophobic group (e.g., a benzene ring) at the positioncorresponding to the indole ring of Compound (1), thereby resulting in ahole extending to the S4 subsite. In addition, a substituent may beintroduced in such a way as to protrude through this hole to establishhydrogen bonding, van der Waals interaction and hydrophobic interactionwith the S4 subsite. These allow the design of an inhibitor highlyspecific to human factor VIIa.

[0239] In summary, a preferred low-molecular weight reversible factorVIIa inhibitor will interact with at least one of the S2 site, S1subsite, S4 site and S4 subsite of human factor VIIa. More specifically,a preferred low-molecular weight reversible factor VIIa inhibitorcomprises at least one of the partial structures shown in the followingClass [A-1], [A-2], [B-1], [B-2], [B-3], [B-4], [C-1] or [C-2].

(A) The Partial Structures Shown in the Following Class [A-1] or [A-2]are Preferred for Interaction with the S2 Site: Class [A-1]

[0240]

[0241] (wherein X₁ represents O or NH, and X₂ represents a hydrogen atomor a methyl group) or

Class [A-2]

[0242]

[0243] (wherein R₂₃ represents a 6 or 5-membered aromatic ringcontaining a heteroatom(s)).

[0244] In Class [A-2], particularly preferred is a partial structurewherein R₂₃ is a benzene ring, a pyridine ring or an imidazole ring.

(B) The Partial Structures Shown in the Following Class [B-1], [B-2],[B-31 or [B-4] are Preferred for Interaction with the S1 Subsite: Class[B-1]

[0245]

Class [B-2]

[0246]

Class [B-3]

[0247]

[0248] (wherein R₂₄ represents the same partial structures defined asClass [B-2], and R₂₅ represents a 6 or 5-membered aromatic ringcontaining a heteroatom(s), preferably represents a benzene ring) or

Class [B-4]

[0249]

[0250] (wherein R₂₇ represents a C₁-C₃ alkylene group, R₂₄ representsthe same partial structures defined as Class [B-2], and R₂₆ representsthe same partial structures defined as Class [B-3]).

(C) The Partial Structures Shown in the Following Class [C-1] or [C-2]are Preferred for Interaction with the S4 Site: Class [C-1]

[0251]

[0252] (wherein X₃ represents O, NH or CH₂, and R₂₈ represents a 6 or5-membered aromatic ring containing a heteroatom(s)

Class [C-2]

[0253]

[0254] (wherein X₄ represents NH, S or O, and X₅, X₆, X₇, X₈, X₉ and X₁₀each independently represent N or CH).

[0255] In Class [C-1], preferred are partial structures wherein R₂₈ is abenzene ring.

[0256] More specifically, a preferred low-molecular weight reversiblefactor VIIa inhibitor comprises: (1) any one of the partial structuresshown in the above Class [A-1] or [A-2] as a partial structure capableof interacting with the S2 site as well as any one of the partialstructures shown in the above Class [B-1], [B-2], [B-3] or [B-4] as apartial structure capable of interacting with the S1 subsite; (2) anyone of the partial structures shown in the above Class [A-1] or [A-2] asa partial structure capable of interacting with the S2 site as well asany one of the partial structures shown in the above Class [C-1] or[C-2] as a partial structure capable of interacting with the S4 site; or(3) any one of the partial structures shown in the above Class [B-1],[B-2], [B-3] or [B-4] as a partial structure capable of interacting withthe S1 subsite as well as any one of the partial structures shown in theabove Class [C-1] or [C-2] as a partial structure capable of interactingwith the S4 site.

[0257] A particularly preferred low-molecular weight reversible factorVIIa inhibitor comprises any one of the partial structures shown in theabove Class [A-1] or [A-2] as a partial structure capable of interactingwith the S2 site, any one of the partial structures shown in the aboveClass [B-1], [B-2], [B-3] or [B-4] as a partial structure capable ofinteracting with the S1 subsite, and any one of the partial structuresshown in the above Class [C-1] or [C-2] as a partial structure capableof interacting with the S4 site.

EXAMPLES

[0258] The present invention will be further described in the followingExamples, which are not intended to limit the scope of the invention. Toexplain the utility of the compounds according to the present invention,some representative compounds are tested for their biological activitiesincluding FVIIa-inhibiting activity in the Test Example.

[0259] In the following Examples, conventional abbreviations are used,as shown below:

[0260] DMF=N,N-dimethylformamide;

[0261] HOBt=1-hydroxybenzotriazole;

[0262] EDC HCl=1-(3-dimethylaminopropyl)-3-ethylcarbodiumidehydrochloride;

[0263] Boc=tertiary-butoxycarbonyl;

[0264] Ac=acetyl;

[0265] Fmoc=9-fluorenylmethoxycarbonyl; and

[0266] HPLC=high performance liquid chromatography.

[0267] NMR found in the physical property data refers to a nuclearmagnetic resonance spectrum. The results are expressed as δ (delta)values in units of ppm, which are commonly used to represent chemicalshifts. The measurement was carried out in the presence or absence of aninternal standard (TMS; tetramethylsilane). Numerals in parenthesesfound next to the δ values indicate the number of hydrogen atoms,followed by the symbols s, d, t, q, m and br which represent singlet,doublet, triplet, quartet, multiplet and a broad absorption peak,respectively. Likewise, J represents a coupling constant.

[0268] MS refers to mass spectrometry. FAB and ESI are abbreviationsfor-ionization techniques, Fast-Atom Bombardment Ionization andElectroSpray Ionization, respectively.

Example1 N¹-4-Cyanobenzyl-N²-t-butoxycarbonyl-L-glutamide

[0269] To a solution of 4-cyanobenzylamine (1.6 g, 12.2 mmol) in DMF (20ml), t-butoxycarbonyl-L-glutamine (2.0 g, 8.1 mmol), HOBt (1.4 g, 8.9mmol) and EDC HCl (1.7 g, 8.9 mmol) were added and stirred at roomtemperature under a nitrogen stream. After 12 hours, water was added tothe reaction mixture, which was then extracted with ethyl acetate. Theethyl acetate layer was washed sequentially with 10% aqueous citricacid, saturated aqueous sodium bicarbonate and saturated brine, and thendried over anhydrous magnesium sulfate. Magnesium sulfate was filteredoff and the filtrate was concentrated under reduced pressure to giveN¹-4-cyanobenzyl-N²-t-butoxycarbonyl-L-glutamide (2.9 g, 8.1 mmol; yield100%). H-NMR (CDCl₃) δ: 1.42 (9H, s), 1.87-2.55 (4H, m), 4.14-4.27 (1H,m), 4.49 (2H, d, J=6 Hz), 5.47-6.02 (2H, m), 7.38 (2H, d, J=8 Hz), 7.60(2H, d, J=8 Hz)

Example 2 N¹-4-Cyanobenzyl-L-glutamide

[0270] To N¹-4-cyanobenzyl-N²-t-butoxycarbonyl-L-glutamide (2.9 g, 8.1mmol), a 4N hydrochloric acid/ethyl acetate solution (20 ml) was addedand stirred at room temperature under a nitrogen stream. After 1 hour,the solvent was distilled off under reduced pressure and the residue wasapplied to column chromatography (Fuji Silysia NH-DM-1020; mobile phase:dichloromethane:methanol=1:1) to give N¹-4-cyanobenzyl-L-glutamide (2.1g, 8.1 mmol; yield 100%). H-NMR (CD₃OD) δ: 1.77-2.12 (2H, m), 2.32 (3H,t, J=7 Hz), 3.29-3.45 (4H, m), 4.49 (2H, s), 7.50 (2H, d, J=8 Hz), 7.71(2H, d, J=8 Hz)

Example 31-(t-Butoxycarbonyl)-D-tryptophyl-N′-(4-cyanobenzyl)-L-glutamide

[0271] To a solution of N¹-4-cyanobenzyl-L-glutamide (300 mg, 1.2 mmol)and N-(9-fluorenylmethoxycarbonyl)-1-(t-butoxycarbonyl)-D-tryptophan(606 mg, 1.2 mmol) in DMF (5 ml), HOBt (176 mg, 1.2 mmol) and EDC HCl(221 mg, 1.2 mmol) were added and stirred at room temperature under anitrogen stream. After 12 hours, water was added to the reaction mixtureto precipitateN-(9-fluorenylmethoxycarbonyl)-1-(t-butoxycarbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide,which was then collected by filtration, washed with water and dried. TheresultingN-(9-fluorenylmethoxycarbonyl)-1-(t-butoxycarbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamidewas dissolved in dichloromethane (40 ml), to which piperidine (10 ml)was then added and stirred at room temperature under a nitrogen stream.After 5 minutes, the solvent was distilled off under reduced pressureand the residue was applied to column chromatography (Fuji SilysiaNH-DM-1020; mobile phase: dichloromethane:methanol=1:0, 10:1) to give1-(t-butoxycarbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide (650mg, 1.2 mmol; yield 100%). H-NMR (CDCl₃) δ: 1.67 (9H, s), 1.80-2.49 (4H,m), 3.13-3.33 (2H, m), 3.70-3.79 (1H, dd, J=4, 9 Hz), 4.40 (2H, d, J=6Hz), 4.39-4.55 (1H, m), 5.62 (1H, brs), 6.14 (1H, brs), 7.20-7.67 (9H,m), 8.07-8.17 (2H, m)

Example 4N-(Ethylsulfonyl)-1-(t-butoxycarbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide

[0272] To a solution of1-(t-butoxycarbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide (300mg, 0.55 mmol) in DMF (10 ml), triethylamine (162 mg, 1.6 mmol) andethanesulfonyl chloride (206 mg, 1.6 mmol) were added and stirred atroom temperature under a nitrogen stream. After 12 hours, the solventwas distilled off under reduced pressure and the residue was applied toflash column chromatography (Merck Silicagel 60; mobile phase:dichloromethane:methanol=10:1) to giveN-(ethylsulfonyl)-1-(t-butoxycarbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide(135 mg, 0.21 mmol; yield 38%).

[0273] H-NMR (CD₃OD) δ: 1.08 (3H, t, J=7 Hz), 1.70 (9H, s), 1.60-2.12(4H, m), 2.75-3.34 (4H, m), 4.13-4.55 (4H, m), 7.24-7.78 (9H, m)

Example 5N-(Ethylsulfonyl)-D-tryptophyl-N¹-(4-amidinobenzyl)-L-glutamide

[0274]

[0275]N-(Ethylsulfonyl)-1-(t-butoxycarbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide(135 mg, 0.21 mmol) was dissolved in saturated hydrogen chloride/ethanolsolution (10 ml) and allowed to stand at room temperature for 20 hours.After the solvent was removed under reduced pressure, the resultingN-(ethylsulfonyl)-D-tryptophyl-N¹-(4-ethoxyimino-carbonylbenzyl)-L-glutamidewas dissolved in ethanol (8 ml) and further dissolved in ammoniumacetate (500 mg, 6.4 mmol) and saturated ammonia/ethanol solution (1.3ml), followed by heating at reflux. After 1 hour, the solvent wasdistilled off under reduced pressure and the residue was applied tocolumn chromatography (Fuji Silysia NH-DM-1020; mobile phase:dichloromethane:methanol=1:1) to give4-amidino-[(S)-N-[(R)-N′-ethylsulfonyltryptophyl]glutaminyl]-aminomethylbenzene(94 mg, 0.17 mmol; yield 81%).

[0276] ESI+556 (M⁺+1) H-NMR (DMSO-d6) δ: 0.85 (3H, t, J=7 Hz), 1.65-2.03(2H, m), 2.48-3.54 (6H, m), 4.12-4.43 (4H, m), 6.70-7.75 (9H, m), 7.95(1H, brs), 8.43 (2H, brs)

Example 6N-{[3-(Methoxycarbonyl)benzyl]sulfonyl}-1-(t-butoxy-carbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide

[0277] To a solution of1-(t-butoxycarbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide (350mg, 0.64 mmol) in DMF (10 ml), triethylamine (194 mg, 1.9 mmol) and[3-(methoxy-carbonyl)benzyl]sulfonyl chloride (477 mg, 1.9 mmol) wereadded and stirred at room temperature under a nitrogen stream. After 12hours, the solvent was distilled off under reduced pressure and theresidue was applied to flash column chromatography (Merck Silicagel 60;mobile phase: dichloromethane:methanol=10:1) to giveN-{[3-(methoxycarbonyl)benzyl]sulfonyl}-1-(t-butoxycarbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide(407 mg, 0.21 mmol; yield 84%).

[0278] H-NMR (CD₃OD) δ: 1.70 (9H, s), 1.75-2.15 (4H, m), 2.65-3.42 (2H,m), 3.92 (3H, s), 3.88-4.54 (6H, m), 7.23-8.21 (13H, m)

Example 7N-[(3-(Carboxybenzyl)sulfonyl]-D-tryptophyl-N¹-(4-amidinobenzyl)-L-glutamide

[0279]

[0280]N-{[3-(Methoxycarbonyl)benzyl]sulfonyl}-1-(t-butoxycarbonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide(407 mg, 0.21 mmol) was dissolved in saturated hydrogen chloride/ethanolsolution (15 ml) and allowed to stand at room temperature for 20 hours.After the solvent was removed under reduced pressure, the resultingcrude product was dissolved in ethanol (16 ml) and further dissolved inammonium acetate (1 g, 12.8 mmol) and saturated ammonia/ethanol solution(2.4 ml), followed by heating at reflux. After 1 hour, the solvent wasdistilled off under reduced pressure and the residue was applied tocolumn chromatography (Fuji Silysia NH-DM-1020; mobile phase:dichloromethane:methanol=4:1, 1:1) to give a mixture ofN-{[3-(methoxycarbonyl)benzyl]sulfonyl}-D-tryptophyl-N¹-(4-amidinobenzyl)-L-glutamideandN-([3-(ethoxycarbonyl)-benzyl]sulfonyl}-D-tryptophyl-N¹-(4-amidinobenzyl)-L-glutamide.This mixture was dissolved in ethanol (2 ml), to which 2N aqueous sodiumhydroxide (2 ml) was then added and stirred at room temperature. After 1hour, the reaction mixture was adjusted to pH 6 with 1N aqueous hydrogenchloride and the precipitated product was collected by filtration. Theresulting crude product was applied to preparative HPLC (YMC-pack ODS;gradient of 95% A/B to 45% A/B over 25 min, A=0.1% TFA-H₂O, B=0.1%TFA-CH₃CN) to giveN-[(3-(carboxybenzyl)sulfonyl]-D-tryptophyl-N¹-(4-amidino-benzyl)-L-glutamidetrifluoroacetate (68 mg, 0.088 mmol; yield 16%).

[0281] ESI+662 (M⁺+1) H-NMR (DMSO-d6) δ: 1.64-2.02 (4H, m), 2.90-3.21(2H, m), 3.89-4.41 (6H, m), 6.75-7.95 (13H, m)

Example 8 N-(Benzylsulfonyl)-D-isoleucine

[0282] To a solution of D-isoleucine (3 g, 22.9 mmol) in dioxane (184ml), 1N aqueous sodium hydroxide (23 ml) and then benzylsulfonylchloride (6 g, 34.4 mmol) were added and stirred at room temperature.After 3 hours, the reaction mixture was adjusted to pH 2 with 2N aqueoushydrogen chloride and then extracted with ethyl acetate. The ethylacetate layer was dried over anhydrous magnesium sulfate. Aftermagnesium sulfate was filtered off, the filtrate was concentrated underreduced pressure and the residue was applied to flash columnchromatography (Merck Silicagel 60; mobile phase:dichloromethane:methanol=10:1, 4:1) to giveN-(benzyl-sulfonyl)-D-isoleucine (6.3 g, 22.2 mmol; yield 97%).

[0283] H-NMR (CDCl₃) δ: 0.78-1.02 (6H, m), 1.05-1.60 (2H, m), 1.68-1.92(1H, m), 3.85 (1H, dd, J=4, 7 Hz), 4.22-4.38 (2H, m), 5.17 (1H, d, J=9Hz), 5.97 (1H, brs), 7.26-7.48 (5H, m)

Example 9 N-(Benzylsulfonyl)-D-isoleucyl-L-methionine methyl ester

[0284] To a solution of N-(benzylsulfonyl)-D-isoleucine (6.3 g, 22.2mmol) and L-methionine methyl ester hydrochloride (6.7 g, 33.3 mmol) indichloromethane (100 ml), HOBt (4.1 g, 26.6 mmol), EDC HCl (5.1 g, 1.2mmol) and N-methylmorpholine (3.4 g, 33.3 mmol) were added and stirredat room temperature under a nitrogen stream. After 12 hours, water wasadded to the reaction mixture, which was then extracted with ethylacetate. The ethyl acetate layer was washed sequentially with 10%aqueous citric acid, saturated aqueous sodium bicarbonate and saturatedbrine, and then dried over anhydrous magnesium sulfate. After magnesiumsulfate was filtered off, the filtrate was concentrated under reducedpressure and the residue was applied to flash column chromatography(Merck Silicagel 60; mobile phase: dichloromethane) to giveN-(benzylsulfonyl)-D-isoleucyl-L-methionine methyl ester (6.4 g, 14.9mmol; yield 67%).

[0285] H-NMR (CD₃OD) δ: 0.92-1.02 (6H, m), 1.18-1.36 (1H, m), 1.62-1.88(2H, m), 2.00-2.28 (2H, m), 2.12 (3H, s), 2.51-2.77 (2H, m), 3.71 (3H,s), 3.83 (1H, d, J=8 Hz), 4.32 (2H, q, J=13 Hz), 4.68 (1H, dd, J=5, 9Hz), 7.32-7.51.(5H, m)

Example 10N-(Benzylsulfonyl)-D-tryptophyl-N¹-(4-aminobenzyl)-L-methioninamide

[0286]

[0287] To a solution of N-(benzylsulfonyl)-D-isoleucyl-L-methioninemethyl ester (6.4 g, 14.9 mmol) in ethanol (30 ml), 2N aqueous sodiumhydroxide (30 ml) was added and stirred at room temperature. After 1hour, the reaction mixture was adjusted to pH 2 with 2N aqueous hydrogenchloride and then extracted with ethyl acetate. The ethyl acetate layerwas washed with saturated brine and then dried over anhydrous magnesiumsulfate. Magnesium sulfate was filtered off and the filtrate wasconcentrated under reduced pressure to giveN-(benzylsulfonyl)-D-isoleucyl-L-methionine (6.2 g, 14.9 mmol; yield100%).

[0288] To a solution of N-(benzylsulfonyl)-D-isoleucyl-L-methionine (100mg, 0.24 mmol) and 4-aminobenzylamine (59 mg, 0.48 mmol) indichloromethane (5 ml), HOBt (44 mg, 0.29 mmol) and EDC HCl (56 mg, 0.29mmol) were added and stirred at room temperature under a nitrogenstream. After 12 hours, the reaction mixture was concentrated underreduced pressure and water was added to the residue. The precipitatedproduct was collected by filtration, washed with water and then dried.The resulting crude product was applied to column chromatography (FujiSilysia NH-DM-1020; mobile phase: dichloromethane:methanol=10:1) to giveN-(benzyl-sulfonyl)-D-tryptophyl-N¹-(4-aminobenzyl)-L-methioninamide(108 mg, 0.21 mmol; yield 86%).

[0289] ESI+ 521 (M⁺+1) H-NMR (CD₃OD) δ: 0.87-1.00 (6H, m), 1.09-1.28(1H, m), 1.57-1.83 (2H, m), 1.86-2.26 (2H, m), 2.09 (3H, s), 2.43-2.69(2H, m), 3.71 (3H, s), 4.13-4.32 (4H, m), 4.50-4.68 (2H, m), 6.64 (2H,d, J=8 Hz), 7.01 (2H, d, J=8 Hz), 7.32-7.49 (5H, m)

Example 11N-(Propylsulfonyl)-D-isoleucyl-3-(methylamino)-N¹-(4-cyanobenzyl)-L-alaninamide

[0290] ToN-(propylsulfonyl)-D-isoleucyl-3-[(t-butoxycarbonyl)(methyl)amino]-N¹-(4-cyanobenzyl)-L-alaninamide(1.6 g, 3 mmol), trifluoroacetic acid (10 ml) was added and stirred atroom temperature under a nitrogen stream. After 1 hour, the reactionmixture was concentrated under reduced pressure and the residue wasapplied to column chromatography (Fuji Silysia NH-DM-1020; mobile phase:dichloromethane:methanol=1:0, 4:1) to giveN-(propylsulfonyl)-D-isoleucyl-3-(methylamino)-N¹-(4-cyanobenzyl)-L-alaninamide(1.3 g, 2.9 mmol; yield 96%).

[0291] ESI+ 452 (M⁺+1) H-NMR (CDCl₃) δ: 0.79-1.23 (10H, m), 1.46-1.95(4H, m), 2.41 (3H, s), 2.52-3.81 (4H, m), 4.33-4.52 (4H, m), 7.36 (2H,d, J=8 Hz), 7.59 (2H, d, J=8 Hz)

Example 12N-(Propylsulfonyl)-D-isoleucyl-3-[(aminocarbonyl)(methyl)-aminol-N¹-(4-amidinobenzyl)-L-alaninamide

[0292]

[0293] To a solution ofN-(propylsulfonyl)-D-isoleucyl-3-(methylamino)-N¹-(4-cyanobenzyl)-L-alaninamide(500 mg, 1.0 mmol) in water (1.3 ml)/tetrahydrofuran (3 ml), potassiumcyanate (243 mg, 3 mmol) was added under stirring at 50° C. and thenfurther stirred under the same conditions. After stirring for 3 hours,water was added to the reaction mixture, which was then extracted withethyl acetate. The ethyl acetate layer was dried over anhydrousmagnesium sulfate. Magnesium sulfate was filtered off and the filtratewas concentrated under reduced pressure to giveN-(propylsulfonyl)-D-isoleucyl-3-[(aminocarbonyl)(methyl)amino]-N¹-(4-cyanobenzyl)-L-alaninamide(430 mg, 0.87 mmol; yield 87%).

[0294] The resulting product was dissolved in saturated hydrogenchloride/ethanol solution (10 ml) and allowed to stand at roomtemperature for 20 hours. After the solvent was removed under reducedpressure, the resulting crude product was dissolved in saturatedammonia/ethanol solution (10 ml) and allowed to stand at roomtemperature for 20 hours. The solvent was distilled off under reducedpressure and the residue was applied to preparative HPLC (YMC-pack ODS:gradient of 95% A/B to 25% A/B over 10 min, A=0.1% TFA-H₂O, B=0.1%TFA-CH₃CN) to giveN-(propylsulfonyl)-D-isoleucyl-3-[(aminocarbonyl)-(methyl)amino]-N¹-(4-amidinobenzyl)-L-alaninamidetrifluoroacetate (27 mg, 0.004 mmol; yield 5%).

[0295] ESI+ 512 (M⁺+1) H-NMR (CD3OD) δ: 0.87-1.10 (9H, m), 1.12-1.88(5H, m), 2.92 (3H, s), 2.87-3.12 (2H, m), 3.52 (1H, dd, J=4, 15 Hz),3.65 (1H, d, J=8 Hz), 3.82 (1H, dd, J=9, 14 Hz), 4.43-4.67 (3H, m), 7.54(2H, d, J=8 Hz), 7.76 (2H, d, J=8 Hz)

Example 13N-(Benzylsulfonyl)-D-isoleucyl-N¹-(4-[imino(methylthio)-methyl]benzyl}-L-methioninamide

[0296]N-(Benzylsulfonyl)-D-isoleucyl-N¹-(4-cyanobenzyl)-L-methioninamide (100mg, 0.19 mmol) was dissolved in pyridine (5 ml) and triethylamine (0.5ml), bubbled with a hydrogen sulfide gas for 5 minutes, and then stirredfor 24 hours. After addition of ethyl acetate to the reaction mixture,the organic layer was washed sequentially with 0.5 N hydrochloric acid,saturated aqueous sodium bicarbonate and saturated brine, and then driedover sodium sulfate. The solvent was distilled off under reducedpressure and the residue was dissolved in acetonitrile, followed byaddition of methyl iodide (0.14 ml, 0.94 mmol) and heating at reflux for2 hours under a nitrogen atmosphere. The solvent was distilled off underreduced pressure and the residue was purified on a silica gel column(dichloromethane:methanol=10:1) to giveN-(benzyl-sulfonyl)-D-isoleucyl-N¹-{4-[imino(methylthio)methyl]benzyl}-L-methioninamide(109 mg, 0.19 mmol; yield 100%).

[0297] ESI+579 (M⁺+1) H-NMR (CD₃OD) δ: 0.85-0.90 (6H, m), 2.03 (3H, s),2.40 (3H, s), 3.69 (1H, t, J=6 Hz), 4.50-4.60 (1H, m), 7.21-7.39 (8H,m), 7.60-7.64 (1H, m)

Example 14N-(Benzylsulfonyl)-D-isoleucyl-N¹-{4-[hydrazino(imino)-methyl]benzyl}-L-methioninamide

[0298]

[0299]N-(Benzylsulfonyl)-D-isoleucyl-N¹-{4-[imino-(methylthio)methyl]benzyl}-L-methioninamide(49 mg, 0.084 mmol) was dissolved in dichloromethane (2 ml) and methanol(2 ml), to which hydrazine (0.020 ml, 0.624 mmol) was then added andstirred for 18 hours. The solvent was distilled off under reducedpressure and the residue was purified by preparative HPLC to giveN-(benzylsulfonyl)-D-isoleucyl-N¹-{4-[hydrazino(imino)methyl]benzyl}-L-methioninamide(29 mg, 0.051 mmol; yield 61%).

[0300] ESI+ 563 (M⁺+1) H-NMR (CD₃OD) δ: 0.85-0.90 (6H, m), 1.58-1.78(2H, m), 2.42-2.58 (2H, m), 3.63 (1H, d, J=7 Hz), 4.21 (2H, s), 4.53(1H, brs), 7.25-7.57 (9H, m)

Example 15N-(Benzylsulfonyl)-D-isoleucyl-N¹-[4-(E)-amino-(hydroxyimino)methyl]benzyl]-L-methioninamide

[0301]

[0302]N-(Benzylsulfonyl)-D-isoleucyl-N¹-(4-cyanobenzyl)-L-methioninamide (100mg, 0.19 mmol) was dissolved in ethanol (6 ml) and pyridine (0.6 ml), towhich hydroxyamine hydrochloride (120 mg) was then added and stirred for16 hours. After the solvent was distilled off under reduced pressure,the residue was dissolved in ethanol, filtered and then purified bypreparative HPLC to giveN-(benzylsulfonyl)-D-isoleucyl-N¹-[4-(E)-amino(hydroxyimino)methyl]benzyl]-L-methioninamide(1.6 mg, 0.00003 mmol; yield 1.5%).

[0303] ESI+ 564 (M⁺+1) H-NMR (CD₃OD) δ: 0.85-0.90 (6H, m), 1.50-1.70(2H, m), 2.05 (3H, s), 2.43-2.60 (2H, m), 3.60 (1H, d, J=8 Hz), 4.20(1H, s), 7.25-7.45 (9H, m)

Example 16N-(Benzylsulfonyl)-D-isoleucyl-N¹-[4-((E)-amino{[(t-butyloxy)carbonyl]imino}methyl)benzyl]-L-methioninamide

[0304]

[0305]N-(Benzylsulfonyl)-D-isoleucyl-N¹-{4-[amino(imino)-methyl]benzyl}-L-methioninamide(20 mg, 0.032 mmol) was dissolved in dimethylformamide (0.5 ml), towhich triethylamine (0.018 ml, 0.13 mmol) and di-t-butyl carbonate (14mg, 0.065 mnol) were then added and stirred for 16 hours. After additionof ethyl acetate to the reaction mixture, the organic layer was washedwith water and dried over sodium sulfate. The solvent was distilled offunder reduced pressure and the residue was purified by preparative TLC(dichloromethane:methanol=10:1) to giveN-(benzylsulfonyl)-D-isoleucyl-N¹-[4-((E)-amino-[[(t-butyloxy)carbonyl)imino]methyl)benzyl]-L-methioninamide(16 mg, 0.024 mmol; yield 76%).

[0306] ESI+ 648 (M⁺+1) H-NMR (CD₃OD) δ: 0.85-0.90 (6H, m), 1.50 (9H, s),2.03 (3H, s), 3.68 (1H, d, J=8 Hz), 4.20 (2H, s), 7.20-7.38 (7H, m),7.64-7.70 (2H, m)

Example 17N-(Ethylsulfonyl)-3,5-bis(trifluoromethyl)-D-phenylalanyl-N¹-(4-cyanobenzyl)-L-glutamide

[0307]4-Bromo-N-(ethylsulfonyl)-D-phenylalanyl-N¹-(4-cyanobenzyl)-L-glutamide(30 mg, 0.052 mmol) was dissolved in tetrahydrofuran (4 ml) and water(0.4 ml). Subsequently, 3,5-bistrifluoromethylphenylboronic acid (40.2mg, 0.156 mmol), sodium carbonate (50 mg) andtetrakis(triphenylphosphine)-palladium (30 mg, 0.026 mmol) were added tothe solution, followed by heating at reflux for 2 hours under a nitrogenatmosphere. After addition of ethyl acetate to the reaction mixture, theorganic layer was washed with water and dried over sodium sulfate. Thesolvent was distilled off under reduced pressure and the residue waspurified by preparative TLC (dichloromethane:methanol=10:1) and thenpreparative HPLC to giveN-(ethylsulfonyl)-3,5-bis(trifluoromethyl)-D-phenylalanyl-N¹-(4-cyanobenzyl)-L-glutamide(24 mg, 0.034 mmol; yield 65%).

[0308] ESI+ 712 (M⁺+1) H-NMR (CD₃OD) δ: 1.10 (3H, t, J=7 Hz), 1.75-1.87(2H, m), 1.88-2.07 (2H, m), 2.82-3.10 (4H, m), 4.10-4.30 (2H, m),4.40-4.50 (2H, m), 7.10-7.62 (9H, m), 8.10 (1H, s)

Example 18N-(Ethylsulfonyl)-3,5-bis(trifluoromethyl)-D-phenylalanyl-N¹-{4-amidinobenzyl}-L-glutamide

[0309]

[0310] Starting withN-(ethylsulfonyl)-3,5-bis(trifluoromethyl)-D-phenylalanyl-N′-(4-cyanobenzyl)-L-glutamide,the same procedure as shown in Example 5 was repeated to give thecompound of interest.

[0311] ESI+ 729 (M⁺+1) H-NMR (CD₃OD) δ: 1.05 (3H, t, J=7 Hz), 1.75-1.85(2H, m), 1.97-2.05 (2H, m), 2.82-3.10 (4H, m), 4.15-4.22 (2H, m), 4.45(1H, s), 7.40-7.51 (4H, m), 7.62-7.70 (3H, m), 7.90 (1H, s), 8.13 (2H,s)

Example 19

[0312]N-(t-Butoxycarbonyl)-5-{[3-(methoxycarbonyl)benzyl]oxy}-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide

[0313] To a solution ofN-(t-butoxycarbonyl)-5-hydroxy-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide(327 mg, 0.58 mmol) in acetone (4 ml), 3-(methoxycarbonyl)benzylbromide(267 mg, 1.2 mmol) and cesium carbonate (378 mg, 1.2 mmol) were addedand stirred at reflux under a nitrogen stream. After 4 hours, thereaction mixture was filtered and the filtrate was concentrated underreduced pressure. The residue was applied to flash column chromatography(Merck Silicagel 60; mobile phase: dichloromethane:methanol=10:1) togiveN-(t-butoxycarbonyl)-5-{[3-(methoxycarbonyl)benzyl]oxy}-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide(347 mg, 0.5 mmol; yield 84%).

[0314] ESI+ 711 (M⁺+1) H-NMR (CD₃OD) δ: 1.30 (9H, s), 1.50-2.08 (4H, m),3.02-3.22 (2H, m), 3.93 (3H, s), 4.02-4.27 (2H, m), 4.39-4.55 (1H, m),5.20 (2H, s), 6.88 (1H, dd, J=2, 9 Hz), 7.12 (1H, s), 7.19 (1H, d, J=2Hz), 7.26 (1H, d, J=9 Hz), 7.42 (2H, d, J=8 Hz), 7.51 (1H, t, J=7 Hz),7.66 (2H, d, J=8 Hz), 7.75 (1H, d, J=6 Hz), 7.97 (1H, d, J=6 Hz), 8.17(1H, s)

Example 205-{[3-(Methoxycarbonyl)benzyl]oxy}-N-(ethylsulfonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide

[0315] To a solution ofN-(t-butoxycarbonyl)-5-{[3-(methoxycarbonyl)benzyl]oxy}-D-tryptophyl-N-(4-cyanobenzyl)-L-glutamide(347 mg, 0.5 mmol) in dichloromethane (10 ml), trifluoroacetic acid (10ml) was added and stirred at room temperature under a nitrogen stream.After 1 hour, the solvent was distilled off under reduced pressure. Theresidue was applied to column chromatography (Fuji Silysia NH-DM-1020;mobile phase: dichloromethane:methanol=1:1) to give5-{[3-(methoxycarbonyl)benzyl]oxy}-D-tryptophyl-N-(4-cyanobenzyl)-L-glutamide(277 mg, 0.45 mmol; yield 93%).

[0316] To a solution of5-{[3-(methoxycarbonyl)benzyl]oxy}-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide(0.45 mmol) in DMF (10 ml), triethylamine (137 mg, 1.4 mmol) andethanesulfonyl chloride (174 mg, 1.4 mmol) were added and stirred atroom temperature under a nitrogen stream. After 2 hours, the solvent wasdistilled off under reduced pressure and the residue was applied toflash column chromatography (Merck Silicagel 60; mobile phase:dichloromethane:methanol=8:1) to give5-{[3-(methoxycarbonyl)benzyl]oxy}-N-(ethylsulfonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide(158 mg, 0.22 mmol; yield 50%).

[0317] ESI+ 703 (M⁺+1) H-NMR (CD₃OD) δ: 0.94 (3H, t, J=7 Hz), 1.60-2.08(4H, m), 2.58-3.30 (4H, m), 3.91 (3H, s), 4.02-4.27 (2H, m), 4.35-4.48(2H, m), 5.20 (2H, s), 6.89 (1H, dd, J=2, 9 Hz), 7.12 (1H, s), 7.19 (1H,d, J=2 Hz), 7.27 (1H, d, J=9 Hz), 7.42-7.53 (3H, m), 7.65 (2H, d, J=8Hz), 7.73 (1H, d, J=6 Hz), 7.98 (1H, d, J=6 Hz), 8.16 (1H, s)

Example 215-{[3-(Methoxycarbonyl)benzyl]oxy}-N-(ethylsulfonyl)-D-tryptophyl-N¹-{4-[amino(imino)methyl]benzyl}-L-glutamide

[0318] A solution of5-([3-(methoxycarbonyl)benzyl]oxy}-N-(ethylsulfonyl)-D-tryptophyl-N¹-(4-cyanobenzyl)-L-glutamide(158 mg, 0.22 mmol) in pyridine (10 ml) and triethylamine (2 ml) wasbubbled with a hydrogen sulfide gas. After bubbling for 30 minutes, thesolution was allowed to stand. After 12 hours, water/ethyl acetate wasadded to the reaction mixture and the aqueous layer was adjusted to pH 4with 2N aqueous hydrogen chloride, followed by extraction. The organiclayer was washed with saturated brine and then dried over anhydrousmagnesium sulfate. Magnesium sulfate was filtered off and the filtratewas concentrated under reduced pressure.

[0319] The residue was dissolved in acetone (10 ml), to which methyliodide (312 mg, 2.2 mmol) was then added and stirred at 50° C. under anitrogen stream. After 1 hour, the reaction mixture was concentratedunder reduced pressure.

[0320] The residue was dissolved again in methanol (10 ml), followed byaddition of ammonium acetate (170 mg, 2.2 mmol) and heating at refluxunder a nitrogen stream. After 4 hours, the solvent was distilled offunder reduced pressure and the residue was applied to columnchromatography (Fuji Silysia NH-DM-1020; mobile phase:dichloromethane:methanol=4:1, 2:1) to give5-{[3-(methoxycarbonyl)benzyl]oxy}-N-(ethylsulfonyl)-D-tryptophyl-N¹-{4-[amino(imino)methyl]benzyl}-L-glutamide(124 mg, 0.17 mmol; yield 78%).

[0321] ESI+ 720 (M⁺+1) H-NMR (CD₃OD) δ: 0.94 (3H, t, J=7 Hz), 1.64-2.10(4H, m), 2.55-3.30 (4H, m), 3.89 (3H, s), 4.08-4.42 (4H, m), 5.18 (2H,s), 6.87 (1H, dd, J=2, 9 Hz), 7.15 (1H, s), 7.20-7.76 (8H, m), 7.95 (1H,d, J=6 Hz), 8.14 (1H, s)

Example 225-[(3-Carboxybenzyl)oxy]-N-(ethylsulfonyl)-D-tryptophyl-N¹-{4-[amino(imino)methyl]benzyl}-L-glutamide

[0322]

[0323] To a solution of5-{[3-(methoxycarbonyl)benzyl]oxy}-N-(ethylsulfonyl)-D-tryptophyl-N¹-(4-[amino(imino)methyl]-benzyl}-L-glutamide(124 mg, 0.17 mmol) in ethanol (3 ml), 1N aqueous sodium hydroxide (3ml) was added and stirred at room temperature. After 2 hours, thereaction mixture was adjusted to pH 6 with 1N aqueous hydrogen chlorideand then concentrated under reduced pressure. The residue was applied topreparative HPLC (YMC-pack ODS: gradient of 95% A/B to 25% A/B over 10min, A=0.1% TFA-H₂O, B=0.1% TFA-CH₃CN) to give5-[(3-carboxybenzyl)oxy]-N-(ethylsulfonyl)-D-tryptophyl-N¹-{4-[amino(imino)methyl]benzyl}-L-glutamide(85 mg, 0.1 mmol; yield 61%).

[0324] ESI+ 706 (M⁺+1) H-NMR (CD₃OD) δ: 0.97 (3H, t, J=7 Hz), 1.59-2.07(4H, m), 2.55-3.28 (4H, m), 3.89 (3H, s), 4.10-4.54 (4H, m), 5.19 (2H,s), 6.90 (1H, dd, J=2, 9 Hz), 7.16 (1H, s), 7.23 (1H, d, J=2 Hz), 7.27(1H, d, J=9 Hz), 7.50-8.00 (7H, m), 8.16 (1H, s)

Examples 23 to 182

[0325] The compounds of Examples 23 to 182 were prepared according toExamples 1 to 22 and the reaction schemes mentioned above. Tables 1 to34 summarize the chemical structures and instrumental analysis data ofthese compounds. In the tables, Reagent 2, Reagent 5, Intermediate 9 andothers are the same as the corresponding reagents and intermediatesshown in the above reaction schemes. TABLE 1 Example Reagent 2 Reagent 5Reagent 8 Structure MS 23

24

25

26

27

[0326] TABLE 2 Example Reagent 2 Reagent 5 Reagent 8 Structure MS 28

29

30

31

32

[0327] TABLE 3 Example Reagent 2 Reagent 5 Reagent 8 Structure MS 33

34

35

36

37

[0328] TABLE 4 Example Reagent 2 Reagent 5 Reagent 8 Structure MS 38

39

40

41

42

[0329] TABLE 5 Example Reagent 2 Reagent 5 Reagent 8 Structure MS 43

44

45

46

47

[0330] TABLE 6 Example Reagent 2 Reagent 5 48

49

50

51

52

Example Reagent 8 Structure MS 48

49

50

51

52

[0331] TABLE 7 Example Reagent 2 Reagent 5 53

54

55

56

57

Example Reagent 8 Structure MS 53

54

55

56

57

[0332] TABLE 8 Example Reagent 2 Reagent 5 58

59

60

61

62

Example Reagent 8 Structure MS 58

59

60

61

62

[0333] TABLE 9 Example Reagent 2 Reagent 5 63

64

65

66

67

Example Reagent 8 Structure MS 63

64

65

66

67

[0334] TABLE 10 Example Reagent 2 Reagent 5 68

69

70

71

72

Example Reagent 8 Structure MS 68

69

70

71

72

[0335] TABLE 11 Example Reagent 2 Reagent 5 Reagent 8 73

73

73

73

73

Example Structure MS 73

ESI + 547 (M⁺+ 1) 74

ESI + 561 (M⁺+ 1) 75

ESI + 599 (M⁺+ 1) 76

ESI + 595 (M⁺+ 1) 77

ESI + 483 (M⁺+ 1)

[0336] TABLE 12 Ex- am- Structure ple Reagent 2 Reagent 5 Reagent 8 MS78

79

80

81

82

[0337] TABLE 13 Example Reagent 2 Reagent 5 Reagent 8 83

84

85

86

87

Example Structure MS 83

ESI + 614 (M⁺+ 1) 84

ESI + 696 (M⁺+ 1) 85

FAB + 532 (M⁺+ 1) 86

FAB + 548 (M⁺+ 1) 87

FAB + 548 (M⁺+ 1)

[0338] TABLE 14 Structure Example Reagent 2 Reagent 5 Reagent 8 MS 88

ESI + 469 (M⁺+ 1) 89

ESI + 471 (M⁺+ 1) 90

ESI + 550 (M⁺+ 1) 91

ESI + 550 (M⁺+ 1) 92

ESI + 550 (M⁺+ 1)

[0339] TABLE 15 Ex- am- Structure ple Reagent 2 Reagent 5 Reagent 8 MS93

94

95

96

97

[0340] TABLE 16 Example Reagent 2 Reagent 5 Reagent 8  98

 99

100

101

102

Example Structure MS  98

ESI + 577 (M⁺+ 1)  99

ESI + 699 (M⁺+ 1) 100

ESI + 673 (M⁺+ 1) 101

ESI + 673 (M⁺+ 1) 102

ESI + 589 (M⁺+ 1)

[0341] TABLE 17 Example Reagent 2 Reagent 5 Reagent 8 103

104

105

106

107

Example Structure MS 103

ESI + 471 (M⁺+ 1) 104

ESI + 589 (M⁺+ 1) 105

ESI + 702 (M⁺+ 1) 106

ESI + 596 (M⁺+ 1) 107

ESI + 612 (M⁺+ 1)

[0342] TABLE 18 Structure Example Reagent 2 Reagent 5 Reagent 8 MS 108

ESI + 574 (M⁺+ 1) 109

ESI + 589 (M⁺+ 1) 110

ESI + 503 (M⁺+ 1) 111

ESI + 517 (M⁺+ 1) 112

ESI + 593 (M⁺+ 1)

[0343] TABLE 19 Structure Example Reagent 2 Reagent 5 Reagent 8 MS 113

ESI + 520 (M⁺+ 1) 114

ESI + 548 (M⁺+ 1) 115

ESI + 658 (M⁺+ 1) 116

ESI + 472 (M⁺+ 1) 117

ESI + 466 (M⁺+ 1)

[0344] TABLE 20 Structure Example Reagent 2 Reagent 5 Reagent 8 MS 113

ESI + 520 (M⁺+ 1) 114

ESI + 548 (M⁺+ 1) 115

ESI + 658 (M⁺+ 1) 116

ESI + 472 (M⁺+ 1) 117

ESI + 486 (M⁺+ 1)

[0345] TABLE 21 Structure Example Reagent 2 Reagent 5 Reagent 8 MS 123

ESI + 486 (M⁺+ 1) 124

ESI + 506 (M⁺+ 1) 125

ESI + 520 (M⁺+ 1) 126

ESI + 596 (M⁺+ 1) 127

ESI + 503 (M⁺+ 1)

[0346] TABLE 22 Structure Example Reagent 2 Reagent 5 Reagent 8 MS 128

ESI + 517 (M⁺+ 1) 129

ESI + 531 (M⁺+ 1) 130

ESI + 533 (M⁺+ 1) 131

ESI + 545 (M⁺+ 1) 132

ESI + 565 (M⁺+ 1)

[0347] TABLE 23 Example Reagent 2 Reagent 5 Reagent 8 133

134

135

136

137

Structure Example MS 133

134

135

136

137

[0348] TABLE 24 Example Reagent 2 Reagent 5 Reagent 8 138

139

140

141

142

Structure Example MS 138

139

140

141

142

[0349] TABLE 25 Structure Example Reagent 2 Reagent 5 Reagent 8 MS 143

144

145

146

147

[0350] TABLE 26 Structure Example Reagent 2 Reagent 5 Reagent 8 MS 148

149

150

151

152

[0351] TABLE 27 Structure Example Intermediate 17 Reagent 18 MS 153

154

[0352] TABLE 28 Structure Example Intermediate 9 Reagent 22 MS 155

KNCO

156

KNCO

157

CH3COCl

158

KNCO

159

KNCO

[0353] TABLE 29 Structure Example Intermediate 9 Reagent 22 MS 160

KNCO

161

KNCO

162

KNCO

163

KNCO

[0354] TABLE 30 Example Intermediate 34 Reagent 35 164

165

166

167

168

Structure Example MS 164

165

166

167

168

[0355] TABLE 31 Example Intermediate 34 Reagent 35 169

Structure Example MS 169

[0356] TABLE 32 Example Intermediate 38 Reagent 39 Reagent 8 170

171

172

173

174

Structure Example MS 170

171

172

173

174

[0357] TABLE 33 Ex- am- Reagent Structure ple Intermediate 38 39 Reagent8 MS 175

176

177

178

179

[0358] TABLE 34 Example Intermediate 38 Reagent 39 180

181

182

Example Reagent 8 Structure MS 180

181

182

Example 183 Expression and Purification of Human Factor VIIa

[0359] Human factor VII cDNA was obtained from a human liver cDNAlibrary (CLONTECH) by PCR. The primer sequences used are as follows:GTCTGGATCCACCATGGTCTCCCAGGCCCTCAG TGTTGAATTCTACTAGGGAAATGGGGCTCGCA.

[0360] The human factor VII gene was integrated into a Double Oneexpression vector (IDEC), subcloned and digested with the restrictionenzyme SspI. The linearized fragment was then introduced into the CHOcell line DG44 by electroporation to create human factor VII-expressingtransformants. The transformants were then grown in the presence of 5 nMmethotrexate (Sigma) for gene amplification. The resultingmethotrexate-resistant human factor VII-expression transformants werefurther grown in a CHO—S—SFMII medium (GIBCO BRL) supplemented with 5nmol/L methotrexate and 0.5 μg/ml vitamin K (Sigma) to express humanfactor VII.

[0361] The culture supernatant of human factor VII-expressing CHOtransformants was concentrated through a hollow fiber dialyzer(PAN-130F, Asahi Medical Co., Ltd.) and supplemented with benzamidine ata final concentration of 5 mM for frozen storage. This frozen-storedculture supernatant was used, as appropriate, in purifying human factorVIIa. For purification, reference was made to Methods Enzymol., vol. 80,pages 228-237, 1981 and Biochemistry, vol. 27, pages 7785-7793, 1988.The concentrated culture supernatant was diluted 10-fold in 20 mMTris-HCl buffer (pH 8.0) containing 5 mM benzamidine and 5 mM EDTA, andthen applied to a Q Sepharose Fast Flow column equilibrated with thesame buffer. Proteins adsorbed to the column were eluted with a stepwisegradient of NaCl (0.1, 0.2, 0.3 M) in the same buffer. The 0.3 M NaClfractions containing human factor VII were concentrated byultrafiltration, diluted 10-fold in 20 mM Tris-HCl buffer (pH 8.0)containing 5 mM benzamidine and 5 mM EDTA, and then applied to a QSepharose Fast Flow column equilibrated with the same buffer. Afterwashing with the same buffer, human factor VII was eluted from thecolumn with a linear CaCl₂ gradient up to 50 mM. The resulting fractionswere analyzed by SDS/PAGE to collect human factor VII-containingfractions, which were then allowed to stand at room temperature for 2days to facilitate self-digestion for activation into human factor VIIa.The reaction mixture was diluted 10-fold in 20 mM Tris-HCl buffer (pH7.0) and then applied to a Q Sepharose Fast Flow column equilibratedwith the same buffer. Human factor VIIa was eluted with a linear NaClgradient of 150 to 350 mM in the same buffer. The resulting fractionswere analyzed by SDS/PAGE to collect human factor VIIa-containingfractions, thus giving a purified human VIIa fraction.

Example 184 Expression and Purification of Human Soluble Tissue Factor

[0362] A gene fragment encoding human soluble tissue factor (amino acids1-218) was inserted downstream of the tac promoter and the M13 signalpeptide sequence to create a secretory expression vector, which was thentransformed into E. coli JM109 cells. The resulting transformants weregrown to express human soluble tissue factor into the culturesupernatant.

[0363] Purification was performed as described in Biochemistry, vol. 31,pages 3998-4003, 1992, with some modifications. The culture supernatantwas concentrated by ultrafiltration and then treated with 65% saturatedammonium sulfate to precipitate the protein of interest. Theprecipitated product was collected by centrifugation (18000 g, 10minutes), dissolved in PBS and then dialyzed against 25 mM acetatebuffer (pH 5.2). The dialyzed solution was centrifuged (8000 g, 20minutes) to remove insoluble products and the resulting supernatant wasapplied to an SP Sepharose Fast Flow column equilibrated with 25 mMacetate buffer (pH 5.2). Human soluble tissue factor was eluted from thecolumn with a linear NaCl gradient up to 500 mM in the same buffer. Theresulting fractions were analyzed by SDS/PAGE to collect fractionscontaining human soluble tissue factor, followed by dialysis against 25mM Tris-HCl buffer (pH 7.5). The dialyzed fractions were applied to a QSepharose Fast Flow column equilibrated with 25 mM Tris-HCl buffer (pH7.5) and human soluble tissue factor was eluted from the column with alinear NaCl gradient up to 500 mM in the same buffer, thus giving apurified human soluble tissue factor fraction.

Example 185 Preparation of a Human Factor VIIa/Human Soluble TissueFactor Seed Crystal

[0364] As described in Proteins, vol. 22, pages 419-425, 1995,crystallization was performed on a complex between human factor VIIa andhuman soluble tissue factor, irreversibly inhibited with D-Phe-Phe-Argchloromethylketone. This crystal is necessary as a seed crystal forcrystallization of a complex between reversible factor VIIa inhibitorand human factor VIIa/human soluble tissue factor. The purified humanfactor VIIa was mixed with a 10-fold molar excess of D-Phe-Phe-Argchloromethylketone (BACHEM) and allowed to stand at 4° C. for 3 hours.To this mixture, an excess amount of the purified human soluble tissuefactor was added and allowed to stand at 37° C. for 30 minutes, followedby ultrafiltration for concentration. The concentrated fraction wasapplied to a gel filtration column (Superdex 75) equilibrated with 50 mMTris-HCl buffer (pH 7.5) containing 5 mM CaCl₂ and 100 mM NaCl, and theneluted with the same buffer to give a purified fraction of the humanfactor VIIa/human soluble tissue factor complex irreversibly inhibitedwith D-Phe-Phe-Arg chloromethylketone. This fraction was concentrated byultrafiltration for crystallization to prepare a sample with a proteinconcentration of 10 mg/ml in 50 mM Tris-HCl buffer (pH 7.5), 100 mM NaCland 5 mM CaCl₂. This sample was then allowed to stand at a temperatureof 20° C. using hanging drop vapor diffusion methods-under reservoirconditions of 100 mM sodium cacodylate buffer (pH 5.0), 24% PEG4000 and5 mM CaCl₂, yielding a large amount of needle crystal.

Example 186 Preparation of a Human Factor VIIa/Human Soluble TissueFactor Sample for Crystallization

[0365] After addition of {fraction (1/10)} volumes of 1M benzamidine,the purified human factor VIIa was mixed with a molar excess of thepurified human soluble tissue factor. This mixture was concentrated byultrafiltration and then applied to a gel filtration column (Superdex75) equilibrated with 50 mM Tris-HCl buffer (pH 7.5) containing 5 mMCaCl₂ and 100 mM NaCl. A human factor VIIa/human soluble tissue factorcomplex was eluted from the column with the same buffer to give apurified fraction of the human factor VIIa/human soluble tissue factorcomplex.

Example 187 Crystallization of a Complex Between a Low-Molecular WeightReversible Factor VIIa Inhibitor and Human Factor VIIa/Human SolubleTissue Factor

[0366] The purified human factor VIIa/human soluble tissue factorcomplex was mixed with Compound (1) or (2) and then concentrated byultrafiltration for crystallization to prepare a sample with a proteinconcentration of 12-13 mg/ml in 50 mM Tris-HCl buffer (pH 7.5), 100 mMNaCl and 5 mM CaCl₂. Compounds (1) and (2) were used at theconcentrations indicated in Table 35. TABLE 35 Compound (1) Compound (2)Concentration 0.5 mM <0.5 mM

[0367] Since spontaneous crystallization will not occur for a complexbetween a low-molecular weight reversible factor VIIa inhibitor andhuman factor VIIa/human soluble tissue factor, it is necessary to add aseed crystal during. crystallization. The seed crystal was prepared asfollows. In a solution of 100 mM sodium cacodylate buffer (pH 5.0), 9%PEG4000 and 5 mM CaCl₂, the crystal of the human factor VIIa/humansoluble tissue factor complex irreversibly inhibited with D-Phe-Phe-Argchloromethylketone was crushed with a homogenizer and then diluted toprepare a series of 10-fold dilutions from 10⁻¹ to 10⁻⁶. Likewise, acrystal of a complex between a low-molecular weight reversible factorVIIa inhibitor and human factor VIIa/human soluble tissue factor wasalso available as a seed crystal.

[0368] Crystallization was performed by hanging drop vapor diffusionmethods at a temperature of 25° C. under reservoir conditions of 100 mMsodium cacodylate buffer (pH 5.0), 6% to 7.5% PEG4000, 5 mM CaCl₂ and 5%glycerol. The complex sample prepared from the low-molecular weightreversible factor VIIa inhibitor and human factor VIIa/human solubletissue factor was mixed with the reservoir and the seed dilutions at aratio of 1.5 μl:1.5 μl:0.5 μl (sample:reservoir:seed) to prepare acrystallization drop. About a month later, long rod crystals (maximumsize: about 1.0 mm long×0.05 mm diameter) were obtained for the complexbetween the low-molecular weight reversible inhibitor and human factorVIIa/human soluble tissue factor.

Example 188 Measurement of X-Ray Diffraction Data (A) Crystal of theComplex Between Compound (1) and Human Factor VIIa/Human Soluble TissueFactor

[0369] The crystal was soaked in 100 mM sodium cacodylate buffer (pH5.0), 9% PEG4000 and 5 mM CaCl₂ with a 5% stepwise gradient of glycerolfrom 10% up to 30%. This crystal together with its surrounding solutionwas picked by a nylon loop (cryo-loop, Hampton research) and frozen in anitrogen stream at −170° C. The crystal was maintained in a nitrogenstream at −170° C. during measurement. X-ray diffraction data werecollected using an R-axis IV imaging plate detector (Rigaku) under CuKaradiation from a rotating anode X-ray generator with a fine focusfilament (Ultrax18, Rigaku) at 44 kV×100 mA through OSMIC X-ray focusingmirrors (Rigaku). The DENZO/SCALEPACK program (Mac Science) was used forcell parameter and crystal orientation determination, diffraction spotindexing, as well as diffraction data processing, thereby obtainingdiffraction intensity data up to 2.2 Å resolution. This crystal wasfound to be isomorphous to the Protein Data Bank complex of human factorVIIa/human soluble tissue factor, irreversibly inhibited withD-Phe-Phe-Arg chloromethylketone (PDB code: 1DAN). This crystal hadspace group P2₁2₁2₁ with unit cell parameters a=71.40 Å, b=82.22 Å,c=123.47 Å, α=90.0°, β=90.0° and γ=90.0°.

(B) Crystal of the Complex Between Compound (2) and Human FactorVIIa/Human Soluble Tissue Factor

[0370] The crystal was soaked in 100 mM sodium cacodylate buffer (pH5.0), 9% PEG4000 and 5 mM CaCl₂ with a 5% stepwise gradient of glycerolfrom 10% up to 30%. This crystal together with its surrounding solutionwas picked by a nylon loop (cryo-loop, Hampton research) and frozen in anitrogen stream at −170° C. The crystal was maintained in a nitrogenstream at −170° C. during measurement. X-ray diffraction data werecollected using an R-axis IV imaging plate detector (Rigaku) under CuKaradiation from a rotating anode X-ray generator with a fine focusfilament (Ultrax18, Rigaku) at 40 kV×100 mA through Yale mirrors(Rigaku). The DENZO/SCALEPACK program (Mac Science) was used for cellparameter and crystal orientation determination, diffraction spotindexing, as well as diffraction data processing, thereby obtainingdiffraction intensity data up to 2.2 Å resolution. This crystal wasfound to be isomorphous to the Protein Data Bank complex of human factorVIIa/human soluble tissue factor, irreversibly inhibited withD-Phe-Phe-Arg chloromethylketone (PDB code: 1DAN). This crystal hadspace group P2₁2₁2₁ with unit cell parameters a=71.28 Å, b=82.32 Å,c=123.38 Å, α=90.0°, β=90.0° and γ=90.0°.

Example 189 Structure Analysis (A) Crystal of the Complex BetweenCompound (1) and Human Factor VIIa/Human Soluble Tissue Factor

[0371] Water molecules and D-Phe-Phe-Arg chloromethylketone were removedfrom the coordinate data of the factor VIIa/tissue factor complexirreversibly inhibited with D-Phe-Phe-Arg chloromethylketone (PDB code:1DAN) in the Protein Data Bank to create an initial model, followed bystructure refinement using the CNX2000.1 program (Accerlys Inc). Afterrigid body refinement and energy minimization refinement, a Fourier mapwas calculated using coefficients 2Fo-Fc and Fo-Fc, where Fo was thestructure factor observed experimentally and Fc was the structure factorcalculated from the refined model. The map was then displayed on QUANTAto give a continuous electron density peak around the catalytic activecenter of factor VIIa. An atomic model for Compound (1) was fitted tothis electron density peak, followed by several rounds of refinement bysimulated annealing and energy minimization. The locations of watermolecules were then determined based on the Fourier map withcoefficients 2Fo-Fc and Fo-Fc, followed by simulated annealingrefinement and energy minimization refinement. This procedure wasrepeated to give the final structure coordinates. The refined parameterswere xyz coordinates and an isotropic temperature factor for each atom.The occupancy was set to 1.0 for each atom. The final structure containscordinates of 5142 atoms (including 4688 protein atoms, 9 ion atoms, 404water atoms and 41 inhibitor atoms), giving a reduction ofcrystallographic R factor to 22.59% for the 30.0-2.2 Å resolution data(34775 reflections). Meanwhile, the Free R value was 26.72% for 2627reflections.

(B) Crystal of the Complex Between Compound (2) and Human FactorVIIa/Human Soluble Tissue Factor

[0372] Water molecules and D-Phe-Phe-Arg chloromethylketone were removedfrom the coordinate data of the factor VIIa/tissue factor complexirreversibly inhibited with D-Phe-Phe-Arg chloromethylketone (PDB code:1DAN) in the Protein Data Bank to create an initial model, followed bystructure refinement using the CNX2000.1 program. After rigid bodyrefinement and energy minimization refinement, a Fourier map wascalculated using coefficients 2Fo-Fc and Fo-Fc, where Fo was thestructure factor observed experimentally and Fc was the structure factorcalculated from the refined model. The map was then displayed on QUANTAto give a continuous electron density peak around the catalytic activecenter of factor VIIa. An atomic model for Compound (2) was fitted tothis electron density peak, followed by several rounds of refinement bysimulated annealing and energy minimization. The locations of watermolecules were then determined based on the Fourier map withcoefficients 2Fo-Fc and Fo-Fc, followed by simulated annealingrefinement and energy minimization refinement. This procedure wasrepeated to give the final structure coordinates. The refined parameterswere xyz coordinates and an isotropic temperature factor for each atom.The occupancy was set to 1.0 for each atom. The final structure containscordinates of 5193 atoms (including 4688 protein atoms, 9 ion atoms, 454water atoms and 42 inhibitor atoms), giving a reduction ofcrystallographic R factor to 21.13% for the 30.0-2.2 Å resolution data(33708 reflections). Meanwhile, the Free R value was 25.08% for 2530reflections.

Example 190 Structure Coordinates (A) Crystal Structure Coordinates ofthe Complex Between Compound (1) and Human Factor VIIa/Human SolubleTissue Factor

[0373] The coordinates of all atoms were shown in PDB format in Table 36(found at the end of the specification). (B) Crystal structurecoordinates of the complex between Compound (2) and human factorVIIa/human soluble tissue factor

[0374] The coordinates of Compound (2) and amino acid residues within 10Å of Compound (2) were shown in PDB format in Table 37 (found at the endof the specification). Relationship between S2 site-binding moiety andhuman factor VIIa specificity

(2) Example 65

(3) Example 67 IC50 Factor VIIa IC50 Thrombin Thrombin Compound Example(nM) (nM) selectivity (2) 65  93 9415 101 (3) 67 341 2275  1

[0375] TABLE 39 Relationship between S1 subsite-binding moiety and humanfactor VIIa specificity

(2) Example 65

(4) Example 66

(5) Example 5

(6) Example 7

(1) Example 146 IC50 Factor VIIa IC50 Thrombin Thrombin Compound Example(nM) (nM) selectivity (2) 65 93  9415 101 (4) 66 2945  59051  20 (5)  562  5880  95 (6)  7 37 17870 483 (1) 146  153  80175 524

[0376] TABLE 40 Relationship between S4 site-binding moiety and humanfactor VIIa specificity

(2) Example 65

(5) Example 5

(7) Example 73 IC50 Factor VIIa IC50 Thrombin Thrombin Compound Example(nM) (nM) selectivity (2) 65 93 9415 101 (5)  5 62 5880  95 (7) 73 81 397  5

[0377] TABLE 41 Hydrogen bonding between Compound (1) and human factorVIIa S2 site

Hydrogen bonding Inhibitor Factor VIIa Distance N6 Asp60_OD2 3.0 Å N6Tyr94_OH 3.0 Å N6 Thr98_O 2.8 Å O5 Asp60_OD2 3.2 Å

[0378] TABLE 42 Hydrogen and ionic bonding between Compound (1) andhuman factor VIIa S1 subsite

Inhibitor Factor VIIa Distance Hydrogen bonding N5 Gly216_O 2.9 Å O4Gly219_N 2.8 Å Ionic bonding 07 Lys192_NZ 4.2 Å

[0379] TABLE 43 Hydrogen bonding between Compound (2) and human factorVIIa S1 subsite

Hydrogen bonding Inhibitor Factor VIIa Distance N5 Gly216_O 2.8 Å O3Gly219_N 2.8 Å O4 Lys192_NZ 3.2 Å

[0380] TABLE 44 Van der Waals interaction between Compound (1) and humanfactor VIIa S4 site

Mini- Mini- Mini- Ligand Factor mum Factor mum Factor mum atom VIIadistance VIIa distance VIIa distance C16 Pro170I 3.9 Å C17 Pro170I 3.7 ÅC18 Pro170I 3.4 Å C19 Pro170I 3.5 Å C20 Gln217 3.8 Å Val170E 4.2 ÅSer170H 4.1 Å C20 Pro170I 4.0 Å C21 Val_170E 4.0 Å Asp170G 4.2 Å Ser170H3.8 Å C22 Asp170G 3.5 Å Ser170H 4.1 Å C23 Asp170G 3.8 Å Pro170I 3.8 ÅC24 Pro170I 4.1 Å N7 Asp170G 4.0 Å

[0381] TABLE 45 Van der Waals interaction between Compound (2) and humanfactor VIIa S4 site

Mini- Mini- Ligand Factor Minimum Factor mum Factor mum atom VIIadistance VIIa distance VIIa distance C16 Trp215 3.9 Å Gly216 4.2 ÅPro170I 4.0 Å C17 Pro170I 3.6 Å C18 Pro170I 3.6 Å Trp215 4.2 Å Gln2174.2 Å C19 Ser170H 3.8 Å Pro170I 3.6 Å Gln217 3.9 Å C20 Ser170H 3.9 ÅPro170I 3.7 Å C21 Pro170I 3.7 Å C22 Pro170I 3.7 Å C23 Ser170H 3.7 Å C24Ser170H 4.2 Å Gln217 3.9 Å C25 Gln217 4.2 Å C26 Gly170F 4.2 Å C27Asp170G 3.9 Å Ser170H 3.9 Å C28 Asp170G 3.8 Å Ser170H 3.6 Å

Test Example: Biological Activity Test Method 1. Assay forFVIIa-Inhibiting Activity

[0382] The assay was carried out with 96-well microplates (Falcon, No.3072) at room temperature.

[0383] A 10 vol % DMSO solution of a test compound (20 μL) was mixedwith 40 μL Thromborel®S (50 mg/mL, Dade Behring, GTS-200A), 20 μLSpectrozyme®fVIIa (5 mmol/L, American Diagnostica Inc., #217L), 20 μLTris buffer (500 mmol/L Tris/HCl, pH 7.5, 1500 mmol/L NaCl, 50 mmol/LCaCl₂) and 80 μL distilled water, followed by stirring. The reaction wasinitiated by addition of 20 μL FVIIa (20 nmol/L, Enzyme ResearchLaboratories, HF VIIa) and then monitored over time for absorbance at405 nm using a microplate reader (Biorad, Model 3550) to determine theinitial velocity of the reaction for each test compound. The initialreaction velocity was set to 100% in the case of adding 10 vol % DMSOalone, instead of a test compound. A concentration-reaction curve wasprepared for FVIIa-inhibiting activity of each test compound tocalculate a concentration at which the compound causes 50% inhibition ofinitial reaction velocity. This concentration was defined as an IC50value.

2. Assay for Thrombin-Inhibiting Activity

[0384] The assay was carried out with 96-well microplates (Falcon, No.3072) at room temperature.

[0385] A 10 vol % DMSO solution of a test compound (20 μL) was mixedwith 40 μL Tris buffer (200 mmol/L Tris/HCl, pH 8.0), 20 μL NaClsolution (1 mol/L), 20 μL FVR-pNa (2 mmol/L, SIGMA, B 7632) and 80 μLdistilled water, followed by stirring. The reaction was initiated byaddition of 20 μ2L human thrombin (5 U/mL, SIGMA, T 1063) and thenmonitored over time for absorbance at 405 nm using a microplate reader(Biorad, Model 3550) to determine the initial velocity of the reactionfor each test compound. The same procedure as shown in assay forFVIIa-inhibiting activity was repeated to calculate an IC50 value foreach test compound.

Result

[0386] The results obtained are shown in Table 46 below. TABLE 46 IC50Factor VIIa IC50 Thrombin Example No. (nM) (nM) 5 62 5880 7 37 17870 6593 9415 81 177 5691 82 131 12544 170 37 9422 22 39 17544 146 153 80175148 65 8325 83 55 14374

INDUSTRIAL APPLICABILITY

[0387] The compound of the present invention can have an excellentinhibitory activity against FVIIa or a selective inhibitory activityagainst extrinsic blood coagulation. This suggests that the compound ofthe present invention is expected to have pharmaceutical utility such asan antithrombotic agent with higher safety and fewer side effects (e.g.,hemorrhage tendency). In particular, it is expected to have prophylacticor therapeutic utility for pathological conditions associated with theextrinsic coagulation pathway. More specifically, it is expected to beeffective as a therapeutic or prophylactic agent for chronic thrombosis(e.g., postoperative deep vein thrombosis, post-PTCA restenosis, chronicDIC), cardioembolic strokes, cardiac infarction, cerebral infarction,etc.

[0388] In addition, it is not only possible to provide a crystal whichcan be used for X-ray crystal structure analysis with the aim ofthree-dimensional structure analysis of a complex between human factorVIIa/human soluble tissue factor and a low-molecular weight reversiblefactor VIIa inhibitor, but it is also possible to computationally designa low-molecular weight reversible factor VIIa inhibitor using X-raycrystal structure analysis data. Therefore, such a design procedureenables the development of a low-molecular weight reversible factor VIIainhibitor.

[0389] Table 36 Coordinate data of the complex between Compound (1) andhuman factor VIIa/soluble tissue factor (all data)CRYST1  71.400  82.220 123.470 90.00 90.00 90.00 P212121 ATOM 1 N ALA L1 43.006 30.236 87.010 1.00 26.90 L N ATOM 2 CA ALA L 1 44.063 31.22087.381 1.00 27.37 L C ATOM 3 C ALA L 1 44.489 30.945 88.817 1.00 28.56 LC ATOM 4 O ALA L 1 43.801 30.238 89.541 1.00 27.63 L O ATOM 5 CB ALA L 143.527 32.638 87.252 1.00 27.26 L C ATOM 6 N ASN L 2 45.618 31.50589.233 1.00 29.16 L N ATOM 7 CA ASN L 2 46.105 31.273 90.585 1.00 29.83L C ATOM 8 C ASN L 2 46.263 32.541 91.402 1.00 30.42 L C ATOM 9 O ASN L2 46.985 33.456 91.018 1.00 32.56 L O ATOM 10 CB ASN L 2 47.444 30.53390.546 1.00 27.10 L C ATOM 11 CG ASN L 2 47.320 29.133 89.989 1.00 27.19L C ATOM 12 OD1 ASN L 2 46.579 28.312 90.519 1.00 26.29 L O ATOM 13 ND2ASN L 2 48.049 28.851 88.917 1.00 27.22 L N ATOM 14 N ALA L 3 45.56532.592 92.528 1.00 31.86 L N ATOM 15 CA ALA L 3 45.652 33.724 93.4381.00 31.70 L C ATOM 16 C ALA L 3 46.428 33.192 94.641 1.00 32.24 L CATOM 17 O ALA L 3 46.627 31.980 94.764 1.00 31.48 L O ATOM 18 CB ALA L 344.266 34.179 93.853 1.00 31.84 L C ATOM 19 N PHE L 4 46.864 34.08595.524 1.00 32.19 L N ATOM 20 CA PHE L 4 47.636 33.676 96.697 1.00 31.55L C ATOM 21 C PHE L 4 46.917 32.656 97.574 1.00 29.19 L C ATOM 22 O PHEL 4 45.798 32.893 98.025 1.00 30.82 L O ATOM 23 CB PHE L 4 48.003 34.89797.548 1.00 33.52 L C ATOM 24 CG PHE L 4 48.900 34.574 98.715 1.00 35.99L C ATOM 25 CD1 PHE L 4 50.180 34.067 98.506 1.00 36.15 L C ATOM 26 CD2PHE L 4 48.464 34.768 100.021 1.00 36.15 L C ATOM 27 CE1 PHE L 4 51.01233.759 99.580 1.00 38.17 L C ATOM 28 CE2 PHE L 4 49.289 34.464 101.1031.00 38.45 L C ATOM 29 CZ PHE L 4 50.567 33.957 100.881 1.00 37.74 L CATOM 30 N LEU L 5 47.569 31.519 97.796 1.00 27.82 L N ATOM 31 CA LEU L 547.044 30.442 98.640 1.00 26.01 L C ATOM 32 C LEU L 5 45.864 29.62498.122 1.00 26.56 L C ATOM 33 O LEU L 5 45.505 28.619 98.730 1.00 27.40L O ATOM 34 CB LEU L 5 46.682 30.985 100.027 1.00 24.14 L C ATOM 35 CGLEU L 5 47.816 31.543 100.891 1.00 24.48 L C ATOM 36 CD1 LEU L 5 47.24831.998 102.231 1.00 22.64 L C ATOM 37 CD2 LEU L 5 48.886 30.479 101.1021.00 21.31 L C ATOM 38 N CGU L 6 45.252 30.027 97.016 1.00 26.55 L NATOM 39 CA CGU L 6 44.120 29.256 96.516 1.00 26.75 L C ATOM 40 CB CGU L6 43.497 29.921 95.289 1.00 26.18 L C ATOM 41 CG CGU L 6 42.283 29.11794.819 1.00 25.49 L C ATOM 42 CD1 CGU L 6 42.608 28.386 93.520 1.0023.72 L C ATOM 43 CD2 CGU L 6 41.068 30.027 94.667 1.00 26.90 L C ATOM44 OE1 CGU L 6 43.364 28.939 92.739 1.00 19.08 L O ATOM 45 OE2 CGU L 642.108 27.273 93.323 1.00 22.25 L O ATOM 46 OE3 CGU L 6 40.524 30.43495.688 1.00 27.43 L O ATOM 47 OE4 CGU L 6 40.690 30.308 93.557 1.0026.50 L O ATOM 48 C CGU L 6 44.499 27.819 96.178 1.00 25.52 L C ATOM 49O CGU L 6 43.666 26.915 96.256 1.00 24.58 L O ATOM 50 N CGU L 7 45.76027.607 95.813 1.00 24.67 L N ATOM 51 CA CGU L 7 46.245 26.273 95.4781.00 24.21 L C ATOM 52 CB CGU L 7 47.622 26.392 94.817 1.00 23.05 L CATOM 53 CG CGU L 7 47.330 27.007 93.446 1.00 25.83 L C ATOM 54 CD1 CGU L7 46.490 26.029 92.643 1.00 25.89 L C ATOM 55 CD2 CGU L 7 48.590 27.40092.679 1.00 27.73 L C ATOM 56 OE1 CGU L 7 45.505 26.442 92.115 1.0024.48 L O ATOM 57 OE2 CGU L 7 46.845 24.866 92.591 1.00 23.44 L O ATOM58 OE3 CGU L 7 49.041 28.527 92.846 1.00 28.58 L O ATOM 59 OE4 CGU L 749.090 26.585 91.922 1.00 28.37 L O ATOM 60 C CGU L 7 46.249 25.30396.672 1.00 23.79 L C ATOM 61 O CGU L 7 46.558 24.120 96.529 1.00 25.13L O ATOM 62 N LEU L 8 45.896 25.811 97.848 1.00 24.29 L N ATOM 63 CA LEUL 8 45.789 24.983 99.049 1.00 24.16 L C ATOM 64 C LEU L 8 44.458 24.23598.963 1.00 25.54 L C ATOM 65 O LEU L 8 44.285 23.180 99.565 1.00 26.65L O ATOM 66 CB LEU L 8 45.790 25.851 100.311 1.00 23.41 L C ATOM 67 CGLEU L 8 47.117 26.250 100.968 1.00 24.22 L C ATOM 68 CD1 LEU L 8 48.04226.938 99.969 1.00 19.80 L C ATOM 69 CD2 LEU L 8 46.817 27.166 102.1481.00 23.24 L C ATOM 70 N ARG L 9 43.520 24.798 98.203 1.00 27.13 L NATOM 71 CA ARG L 9 42.198 24.213 98.027 1.00 27.75 L C ATOM 72 C ARG L 942.226 23.132 96.949 1.00 27.08 L C ATOM 73 O ARG L 9 42.930 23.25595.948 1.00 27.06 L O ATOM 74 CB ARG L 9 41.192 25.300 97.625 1.00 29.68L C ATOM 75 CG ARG L 9 41.292 26.593 98.427 1.00 33.48 L C ATOM 76 CDARG L 9 40.264 27.619 97.964 1.00 34.05 L C ATOM 77 NE ARG L 9 38.91427.246 98.370 1.00 37.69 L N ATOM 78 CZ ARG L 9 38.254 27.781 99.3951.00 38.57 L C ATOM 79 NH1 ARG L 9 38.806 28.734 100.136 1.00 38.38 L NATOM 80 NH2 ARG L 9 37.037 27.349 99.689 1.00 40.53 L N ATOM 81 N PRO L10 41.465 22.050 97.144 1.00 27.28 L N ATOM 82 CA PRO L 10 41.446 20.98596.137 1.00 27.55 L C ATOM 83 C PRO L 10 41.008 21.551 94.780 1.00 27.58L C ATOM 84 O PRO L 10 40.388 22.615 94.713 1.00 27.34 L O ATOM 85 CBPRO L 10 40.433 19.999 96.708 1.00 29.14 L C ATOM 86 CG PRO L 10 40.61320.160 98.191 1.00 27.86 L C ATOM 87 CD PRO L 10 40.686 21.665 98.3331.00 28.70 L C ATOM 88 N GLY L 11 41.334 20.848 93.702 1.00 26.59 L NATOM 89 CA GLY L 11 40.950 21.321 92.383 1.00 28.67 L C ATOM 90 C GLY L11 39.445 21.370 92.164 1.00 29.12 L C ATOM 91 O GLY L 11 38.709 20.49992.628 1.00 30.35 L O ATOM 92 N SER L 12 38.985 22.398 91.459 1.00 29.23L N ATOM 93 CA SER L 12 37.567 22.560 91.159 1.00 29.12 L C ATOM 94 CSER L 12 37.393 23.085 89.740 1.00 29.51 L C ATOM 95 O SER L 12 37.79724.206 89.425 1.00 28.38 L O ATOM 96 CB SER L 12 36.916 23.531 92.1431.00 30.52 L C ATOM 97 OG SER L 12 35.555 23.749 91.803 1.00 31.56 L OATOM 98 N LEU L 13 36.788 22.271 88.884 1.00 29.17 L N ATOM 99 CA LEU L13 36.575 22.660 87.497 1.00 30.18 L C ATOM 100 C LEU L 13 35.779 23.95387.383 1.00 30.11 L C ATOM 101 O LEU L 13 36.128 24.844 86.611 1.0032.23 L O ATOM 102 CB LEU L 13 35.842 21.549 86.745 1.00 30.30 L C ATOM103 CG LEU L 13 35.630 21.832 85.260 1.00 31.24 L C ATOM 104 CD1 LEU L13 36.982 21.877 84.558 1.00 29.56 L C ATOM 105 CD2 LEU L 13 34.74320.756 84.654 1.00 30.75 L C ATOM 106 N CGU L 14 34.703 24.051 88.1531.00 29.30 L N ATOM 107 CA CGU L 14 33.851 25.230 88.130 1.00 29.52 L CATOM 108 CB CGU L 14 32.668 25.027 89.072 1.00 31.22 L C ATOM 109 CG CGUL 14 31.651 26.161 89.091 1.00 35.34 L C ATOM 110 CD1 CGU L 14 30.49525.800 90.019 1.00 36.63 L C ATOM 111 CD2 CGU L 14 31.135 26.407 87.6791.00 36.12 L C ATOM 112 OE1 CGU L 14 29.836 26.703 90.495 1.00 37.62 L OATOM 113 OE2 CGU L 14 30.285 24.609 90.254 1.00 40.38 L O ATOM 114 OE3CGU L 14 31.048 27.567 87.288 1.00 37.34 L O ATOM 115 OE4 CGU L 1430.838 25.432 86.992 1.00 37.27 L O ATOM 116 C CGU L 14 34.585 26.51588.502 1.00 28.40 L C ATOM 117 O CGU L 14 34.616 27.463 87.725 1.0028.45 L O ATOM 118 N ARG L 15 35.177 26.540 89.691 1.00 27.46 L N ATOM119 CA ARG L 15 35.894 27.718 90.175 1.00 27.51 L C ATOM 120 C ARG L 1537.132 28.064 89.356 1.00 27.23 L C ATOM 121 O ARG L 15 37.465 29.23789.182 1.00 25.95 L O ATOM 122 CB ARG L 15 36.313 27.508 91.637 1.0027.70 L C ATOM 123 CG ARG L 15 37.003 28.707 92.288 1.00 28.99 L C ATOM124 CD ARG L 15 37.615 28.338 93.650 1.00 27.72 L C ATOM 125 NE ARG L 1538.708 27.374 93.512 1.00 23.84 L N ATOM 126 CZ ARG L 15 38.726 26.16194.058 1.00 24.64 L C ATOM 127 NH1 ARG L 15 37.710 25.737 94.798 1.0025.00 L N ATOM 128 NH2 ARG L 15 39.759 25.358 93.848 1.00 23.56 L N ATOM129 N CGU L 16 37.792 27.036 88.835 1.00 27.33 L N ATOM 130 CA CGU L 1639.032 27.205 88.085 1.00 27.34 L C ATOM 131 CB CGU L 16 39.967 26.04588.431 1.00 27.36 L C ATOM 132 CG CGU L 16 40.198 25.989 89.937 1.0023.86 L C ATOM 133 CD1 CGU L 16 40.616 27.379 90.373 1.00 24.51 L C ATOM134 CD2 CGU L 16 41.304 24.995 90.253 1.00 23.35 L C ATOM 135 OE1 CGU L16 41.440 27.927 89.699 1.00 27.27 L O ATOM 136 OE2 CGU L 16 40.09527.883 91.340 1.00 24.69 L O ATOM 137 OE3 CGU L 16 42.407 25.416 90.3851.00 20.19 L O ATOM 138 OE4 CGU L 16 41.023 23.818 90.349 1.00 22.98 L OATOM 139 C CGU L 16 38.982 27.363 86.574 1.00 29.25 L C ATOM 140 O CGU L16 39.739 28.159 86.011 1.00 29.12 L O ATOM 141 N CYS L 17 38.113 26.60785.913 1.00 29.27 L N ATOM 142 CA CYS L 17 38.020 26.672 84.460 1.0030.58 L C ATOM 143 C CYS L 17 36.760 27.339 83.910 1.00 30.90 L C ATOM144 O CYS L 17 36.767 27.841 82.789 1.00 31.41 L O ATOM 145 CB CYS L 1738.143 25.268 83.870 1.00 29.03 L C ATOM 146 SG CYS L 17 39.683 24.37584.273 1.00 29.62 L S ATOM 147 N LYS L 18 35.682 27.337 84.686 1.0033.15 L N ATOM 148 CA LYS L 18 34.428 27.953 84.254 1.00 33.15 L C ATOM149 C LYS L 18 34.376 29.423 84.649 1.00 33.16 L C ATOM 150 O LYS L 1834.202 30.299 83.804 1.00 33.01 L O ATOM 151 CB LYS L 18 33.229 27.21084.855 1.00 33.20 L C ATOM 152 CG LYS L 18 32.773 25.998 84.049 1.0035.52 L C ATOM 153 CD LYS L 18 33.805 24.888 84.034 1.00 38.86 L C ATOM154 CE LYS L 18 34.139 24.448 82.610 1.00 39.72 L C ATOM 155 NZ LYS L 1832.971 23.879 81.874 1.00 40.07 L N ATOM 156 N CGU L 19 34.525 29.68685.942 1.00 33.87 L N ATOM 157 CA CGU L 19 34.510 31.048 86.459 1.0033.17 L C ATOM 158 CB CGU L 19 34.259 31.030 87.963 1.00 34.83 L C ATOM159 CG CGU L 19 32.874 30.589 88.419 1.00 37.03 L C ATOM 160 CD1 CGU L19 31.834 31.593 87.934 1.00 37.84 L C ATOM 161 CD2 CGU L 19 32.83630.518 89.941 1.00 39.06 L C ATOM 162 OE1 CGU L 19 30.658 31.307 88.0571.00 36.43 L O ATOM 163 OE2 CGU L 19 32.229 32.655 87.435 1.00 39.63 L OATOM 164 OE3 CGU L 19 32.692 29.414 90.470 1.00 38.92 L O ATOM 165 OE4CGU L 19 32.955 31.571 90.570 1.00 41.50 L O ATOM 166 C CGU L 19 35.82631.771 86.182 1.00 32.60 L C ATOM 167 O CGU L 19 35.934 32.978 86.3881.00 33.89 L O ATOM 168 N CGU L 20 36.824 31.030 85.714 1.00 31.95 L NATOM 169 CA CGU L 20 38.128 31.607 85.422 1.00 30.77 L C ATOM 170 CB CGUL 20 39.045 31.487 86.634 1.00 28.99 L C ATOM 171 CG CGU L 20 38.62031.952 88.020 1.00 30.59 L C ATOM 172 CD1 CGU L 20 38.770 33.462 88.1311.00 31.48 L C ATOM 173 CD2 CGU L 20 39.521 31.281 89.047 1.00 30.25 L CATOM 174 OE1 CGU L 20 38.025 34.061 88.882 1.00 33.25 L O ATOM 175 OE2CGU L 20 39.634 34.004 87.461 1.00 33.62 L O ATOM 176 OE3 CGU L 2039.282 31.444 90.226 1.00 29.48 L O ATOM 177 OE4 CGU L 20 40.453 30.59888.629 1.00 30.41 L O ATOM 178 C CGU L 20 38.791 30.857 84.283 1.0029.55 L C ATOM 179 O CGU L 20 38.328 29.796 83.875 1.00 29.94 L O ATOM180 N GLN L 21 39.891 31.419 83.795 1.00 30.03 L N ATOM 181 CA GLN L 2140.680 30.808 82.739 1.00 30.36 L C ATOM 182 C GLN L 21 41.690 29.91383.454 1.00 29.74 L C ATOM 183 O GLN L 21 42.484 30.388 84.276 1.0027.73 L O ATOM 184 CB GLN L 21 41.425 31.879 81.944 1.00 33.78 L C ATOM185 CG GLN L 21 40.535 32.812 81.134 1.00 40.75 L C ATOM 186 CD GLN L 2139.865 32.115 79.966 1.00 44.61 L C ATOM 187 OE1 GLN L 21 39.029 31.22880.150 1.00 48.21 L O ATOM 188 NE2 GLN L 21 40.235 32.510 78.752 1.0045.88 L N ATOM 189 N CYS L 22 41.659 28.621 83.159 1.00 27.02 L N ATOM190 CA CYS L 22 42.584 27.704 83.798 1.00 26.53 L C ATOM 191 C CYS L 2243.607 27.197 82.795 1.00 28.06 L C ATOM 192 O CYS L 22 43.285 26.95981.630 1.00 29.00 L O ATOM 193 CB CYS L 22 41.824 26.529 84.417 1.0026.03 L C ATOM 194 SG CYS L 22 41.127 25.347 83.224 1.00 24.58 L S ATOM195 N SER L 23 44.846 27.044 83.251 1.00 28.01 L N ATOM 196 CA SER L 2345.919 26.564 82.395 1.00 29.36 L C ATOM 197 C SER L 23 45.856 25.04682.316 1.00 29.53 L C ATOM 198 O SER L 23 45.041 24.409 82.991 1.0028.50 L O ATOM 199 CB SER L 23 47.278 26.991 82.954 1.00 30.24 L C ATOM200 OG SER L 23 47.547 26.328 84.176 1.00 32.90 L O ATOM 201 N PHE L 2446.729 24.471 81.496 1.00 28.75 L N ATOM 202 CA PHE L 24 46.774 23.03081.325 1.00 28.22 L C ATOM 203 C PHE L 24 47.044 22.340 82.659 1.0028.31 L C ATOM 204 O PHE L 24 46.373 21.370 83.019 1.00 26.88 L O ATOM205 CB PHE L 24 47.871 22.644 80.328 1.00 27.99 L C ATOM 206 CG PHE L 2447.906 21.179 80.019 1.00 27.32 L C ATOM 207 CD1 PHE L 24 47.014 20.62679.106 1.00 27.03 L C ATOM 208 CD2 PHE L 24 48.791 20.338 80.684 1.0027.00 L C ATOM 209 CE1 PHE L 24 47.000 19.256 78.864 1.00 25.26 L C ATOM210 CE2 PHE L 24 48.784 18.964 80.449 1.00 25.45 L C ATOM 211 CZ PHE L24 47.887 18.423 79.540 1.00 25.69 L C ATOM 212 N CGU L 25 48.031 22.85083.388 1.00 27.44 L N ATOM 213 CA CGU L 25 48.405 22.282 84.673 1.0028.71 L C ATOM 214 CB CGU L 25 49.570 23.068 85.262 1.00 33.43 L C ATOM215 CG CGU L 25 50.357 22.364 86.358 1.00 38.45 L C ATOM 216 CD1 CGU L25 51.791 22.882 86.348 1.00 40.65 L C ATOM 217 CD2 CGU L 25 50.35720.859 86.100 1.00 40.80 L C ATOM 218 OE1 CGU L 25 52.101 23.772 87.1381.00 41.24 L O ATOM 219 OE2 CGU L 25 52.571 22.386 85.537 1.00 43.46 L OATOM 220 OE3 CGU L 25 50.854 20.453 85.053 1.00 41.65 L O ATOM 221 OE4CGU L 25 49.853 20.120 86.950 1.00 42.95 L O ATOM 222 C CGU L 25 47.23322.264 85.644 1.00 26.61 L C ATOM 223 O CGU L 25 46.958 21.246 86.2711.00 25.98 L O ATOM 224 N CGU L 26 46.541 23.391 85.765 1.00 25.93 L NATOM 225 CA CGU L 26 45.389 23.474 86.652 1.00 26.06 L C ATOM 226 CB CGUL 26 44.770 24.870 86.576 1.00 24.81 L C ATOM 227 CG CGU L 26 45.74025.994 86.948 1.00 26.07 L C ATOM 228 CD1 CGU L 26 46.302 25.752 88.3511.00 26.84 L C ATOM 229 CD2 CGU L 26 45.038 27.349 86.880 1.00 26.66 L CATOM 230 OE1 CGU L 26 45.548 25.374 89.218 1.00 24.86 L O ATOM 231 OE2CGU L 26 47.480 25.942 88.538 1.00 26.84 L O ATOM 232 OE3 CGU L 2644.976 27.925 85.801 1.00 28.65 L O ATOM 233 OE4 CGU L 26 44.567 27.80587.890 1.00 26.86 L O ATOM 234 C CGU L 26 44.360 22.416 86.254 1.0026.09 L C ATOM 235 O CGU L 26 43.830 21.696 87.099 1.00 26.77 L O ATOM236 N ALA L 27 44.090 22.319 84.957 1.00 26.92 L N ATOM 237 CA ALA L 2743.139 21.341 84.449 1.00 26.84 L C ATOM 238 C ALA L 27 43.590 19.92784.797 1.00 26.93 L C ATOM 239 O ALA L 27 42.775 19.085 85.171 1.0027.45 L O ATOM 240 CB ALA L 27 42.999 21.486 82.938 1.00 24.94 L C ATOM241 N ARG L 28 44.891 19.669 84.678 1.00 27.54 L N ATOM 242 CA ARG L 2845.434 18.347 84.977 1.00 29.15 L C ATOM 243 C ARG L 28 45.275 17.97686.451 1.00 29.86 L C ATOM 244 O ARG L 28 45.145 16.804 86.785 1.0031.18 L O ATOM 245 CB ARG L 28 46.911 18.278 84.600 1.00 30.06 L C ATOM246 CG ARG L 28 47.457 16.859 84.531 1.00 32.65 L C ATOM 247 CD ARG L 2848.977 16.856 84.601 1.00 36.00 L C ATOM 248 NE ARG L 28 49.441 17.36585.890 1.00 37.93 L N ATOM 249 CZ ARG L 28 49.284 16.735 87.053 1.0038.70 L C ATOM 250 NH1 ARG L 28 48.682 15.552 87.109 1.00 38.86 L N ATOM251 NH2 ARG L 28 49.706 17.308 88.171 1.00 39.29 L N ATOM 252 N CGU L 2945.302 18.969 87.333 1.00 29.50 L N ATOM 253 CA CGU L 29 45.131 18.71488.761 1.00 29.34 L C ATOM 254 CB CGU L 29 45.529 19.947 89.559 1.0028.96 L C ATOM 255 CG CGU L 29 47.033 20.154 89.530 1.00 30.94 L C ATOM256 CD1 CGU L 29 47.709 19.275 90.575 1.00 33.97 L C ATOM 257 CD2 CGU L29 47.360 21.610 89.778 1.00 29.62 L C ATOM 258 OE1 CGU L 29 48.90019.048 90.442 1.00 37.46 L O ATOM 259 OE2 CGU L 29 47.028 18.834 91.5031.00 36.82 L O ATOM 260 OE3 CGU L 29 48.486 21.975 89.603 1.00 27.06 L OATOM 261 OE4 CGU L 29 46.476 22.332 90.128 1.00 28.53 L O ATOM 262 C CGUL 29 43.688 18.343 89.077 1.00 28.66 L C ATOM 263 O CGU L 29 43.40117.742 90.113 1.00 29.88 L O ATOM 264 N ILE L 30 42.783 18.717 88.1811.00 27.56 L N ATOM 265 CA ILE L 30 41.371 18.408 88.340 1.00 27.41 L CATOM 266 C ILE L 30 41.103 17.006 87.791 1.00 28.29 L C ATOM 267 O ILE L30 40.605 16.138 88.503 1.00 28.57 L O ATOM 268 CB ILE L 30 40.49219.428 87.570 1.00 26.20 L C ATOM 269 CG1 ILE L 30 40.685 20.830 88.1561.00 25.87 L C ATOM 270 CG2 ILE L 30 39.035 19.014 87.626 1.00 23.37 L CATOM 271 CD1 ILE L 30 39.890 21.910 87.444 1.00 25.78 L C ATOM 272 N PHEL 31 41.454 16.794 86.525 1.00 28.80 L N ATOM 273 CA PHE L 31 41.23715.512 85.855 1.00 32.23 L C ATOM 274 C PHE L 31 42.260 14.420 86.1951.00 34.25 L C ATOM 275 O PHE L 31 41.958 13.230 86.097 1.00 34.78 L OATOM 276 CB PHE L 31 41.188 15.739 84.341 1.00 30.23 L C ATOM 277 CG PHEL 31 40.039 16.608 83.900 1.00 28.90 L C ATOM 278 CD1 PHE L 31 38.73716.111 83.893 1.00 29.15 L C ATOM 279 CD2 PHE L 31 40.254 17.926 83.5121.00 25.49 L C ATOM 280 CE1 PHE L 31 37.664 16.918 83.503 1.00 27.09 L CATOM 281 CE2 PHE L 31 39.194 18.740 83.123 1.00 25.64 L C ATOM 282 CZPHE L 31 37.896 18.237 83.118 1.00 26.07 L C ATOM 283 N LYS L 32 43.46314.832 86.586 1.00 36.51 L N ATOM 284 CA LYS L 32 44.544 13.919 86.9671.00 39.51 L C ATOM 285 C LYS L 32 45.132 13.120 85.800 1.00 40.53 L CATOM 286 O LYS L 32 46.265 13.362 85.386 1.00 41.25 L O ATOM 287 CB LYSL 32 44.064 12.958 88.064 1.00 40.66 L C ATOM 288 CG LYS L 32 43.13213.599 89.088 1.00 43.75 L C ATOM 289 CD LYS L 32 43.294 13.002 90.4731.00 45.44 L C ATOM 290 CE LYS L 32 44.566 13.514 91.136 1.00 48.55 L CATOM 291 NZ LYS L 32 44.556 15.002 91.284 1.00 49.03 L N ATOM 292 N ASPL 33 44.366 12.167 85.278 1.00 41.87 L N ATOM 293 CA ASP L 33 44.81111.343 84.161 1.00 43.56 L C ATOM 294 C ASP L 33 45.103 12.193 82.9221.00 44.09 L C ATOM 295 O ASP L 33 44.322 13.073 82.562 1.00 44.53 L OATOM 296 CB ASP L 33 43.747 10.290 83.849 1.00 45.31 L C ATOM 297 CG ASPL 33 44.088 9.458 82.635 1.00 47.36 L C ATOM 298 OD1 ASP L 33 43.8439.923 81.525 1.00 45.97 L O ATOM 299 OD2 ASP L 33 44.606 8.347 82.8091.00 49.11 L O ATOM 300 N ALA L 34 46.235 11.920 82.279 1.00 44.21 L NATOM 301 CA ALA L 34 46.666 12.657 81.092 1.00 44.90 L C ATOM 302 C ALAL 34 45.679 12.572 79.932 1.00 45.63 L C ATOM 303 O ALA L 34 45.35013.583 79.309 1.00 46.43 L O ATOM 304 CB ALA L 34 48.034 12.155 80.6431.00 45.30 L C ATOM 305 N CGU L 35 45.225 11.360 79.637 1.00 45.00 L NATOM 306 CA CGU L 35 44.274 11.132 78.559 1.00 44.45 L C ATOM 307 CB CGUL 35 43.892 9.646 78.502 1.00 47.50 L C ATOM 308 CG CGU L 35 45.0018.586 78.399 1.00 52.62 L C ATOM 309 CD1 CGU L 35 46.080 9.012 77.4051.00 54.39 L C ATOM 310 CD2 CGU L 35 45.632 8.287 79.763 1.00 53.62 L CATOM 311 OE1 CGU L 35 47.263 8.886 77.743 1.00 55.86 L O ATOM 312 OE2CGU L 35 45.722 9.460 76.313 1.00 56.24 L O ATOM 313 OE3 CGU L 35 46.6068.955 80.122 1.00 53.37 L O ATOM 314 OE4 CGU L 35 45.140 7.379 80.4451.00 54.53 L O ATOM 315 C CGU L 35 43.019 11.992 78.756 1.00 42.91 L CATOM 316 O CGU L 35 42.540 12.632 77.819 1.00 42.37 L O ATOM 317 N ARG L36 42.494 12.009 79.978 1.00 40.60 L N ATOM 318 CA ARG L 36 41.30412.795 80.294 1.00 38.99 L C ATOM 319 C ARG L 36 41.572 14.296 80.2121.00 36.95 L C ATOM 320 O ARG L 36 40.728 15.061 79.747 1.00 36.47 L OATOM 321 CB ARG L 36 40.797 12.447 81.696 1.00 41.08 L C ATOM 322 CG ARGL 36 40.298 11.017 81.844 1.00 43.46 L C ATOM 323 CD ARG L 36 39.89110.718 83.278 1.00 45.24 L C ATOM 324 NE ARG L 36 39.441 9.337 83.4411.00 47.54 L N ATOM 325 CZ ARG L 36 39.133 8.776 84.607 1.00 48.41 L CATOM 326 NH1 ARG L 36 39.225 9.471 85.734 1.00 46.77 L N ATOM 327 NH2ARG L 36 38.728 7.512 84.647 1.00 50.53 L N ATOM 328 N THR L 37 42.74714.716 80.669 1.00 34.62 L N ATOM 329 CA THR L 37 43.109 16.126 80.6401.00 32.74 L C ATOM 330 C THR L 37 43.201 16.637 79.204 1.00 31.75 L CATOM 331 O THR L 37 42.694 17.714 78.891 1.00 30.68 L O ATOM 332 CB THRL 37 44.455 16.369 81.351 1.00 32.46 L C ATOM 333 OG1 THR L 37 44.39315.839 82.681 1.00 32.01 L O ATOM 334 CG2 THR L 37 44.759 17.861 81.4271.00 31.14 L C ATOM 335 N LYS L 38 43.844 15.860 78.336 1.00 31.24 L NATOM 336 CA LYS L 38 43.989 16.239 76.934 1.00 32.20 L C ATOM 337 C LYSL 38 42.630 16.318 76.233 1.00 30.65 L C ATOM 338 O LYS L 38 42.39017.231 75.446 1.00 31.32 L O ATOM 339 CB LYS L 38 44.891 15.241 76.1971.00 34.59 L C ATOM 340 CG LYS L 38 46.332 15.182 76.711 1.00 37.74 L CATOM 341 CD LYS L 38 47.030 16.539 76.640 1.00 39.00 L C ATOM 342 CE LYSL 38 47.216 17.009 75.204 1.00 41.05 L C ATOM 343 NZ LYS L 38 47.82418.365 75.130 1.00 38.92 L N ATOM 344 N LEU L 39 41.749 15.362 76.5191.00 28.80 L N ATOM 345 CA LEU L 39 40.417 15.345 75.919 1.00 28.45 L CATOM 346 C LEU L 39 39.665 16.624 76.275 1.00 27.55 L C ATOM 347 O LEU L39 38.927 17.170 75.458 1.00 27.44 L O ATOM 348 CB LEU L 39 39.61914.134 76.410 1.00 28.33 L C ATOM 349 CG LEU L 39 38.190 14.034 75.8661.00 30.67 L C ATOM 350 CD1 LEU L 39 38.228 13.988 74.342 1.00 30.91 L CATOM 351 CD2 LEU L 39 37.504 12.791 76.422 1.00 30.33 L C ATOM 352 N PHEL 40 39.850 17.091 77.505 1.00 26.66 L N ATOM 353 CA PHE L 40 39.21318.315 77.968 1.00 26.79 L C ATOM 354 C PHE L 40 39.869 19.531 77.3191.00 26.64 L C ATOM 355 O PHE L 40 39.188 20.429 76.821 1.00 27.35 L OATOM 356 CB PHE L 40 39.346 18.438 79.491 1.00 25.08 L C ATOM 357 CG PHEL 40 39.028 19.810 80.020 1.00 25.21 L C ATOM 358 CD1 PHE L 40 37.70720.208 80.225 1.00 24.16 L C ATOM 359 CD2 PHE L 40 40.052 20.718 80.2911.00 24.18 L C ATOM 360 CE1 PHE L 40 37.411 21.488 80.692 1.00 25.10 L CATOM 361 CE2 PHE L 40 39.767 22.003 80.758 1.00 24.75 L C ATOM 362 CZPHE L 40 38.444 22.389 80.959 1.00 25.22 L C ATOM 363 N TRP L 41 41.19919.539 77.324 1.00 25.96 L N ATOM 364 CA TRP L 41 41.990 20.648 76.7951.00 26.28 L C ATOM 365 C TRP L 41 41.866 20.970 75.301 1.00 27.29 L CATOM 366 O TRP L 41 41.988 22.131 74.906 1.00 26.04 L O ATOM 367 CB TRPL 41 43.464 20.425 77.144 1.00 24.26 L C ATOM 368 CG TRP L 41 44.30621.652 77.027 1.00 25.36 L C ATOM 369 CD1 TRP L 41 45.257 21.906 76.0861.00 25.02 L C ATOM 370 CD2 TRP L 41 44.270 22.802 77.883 1.00 25.54 L CATOM 371 NE1 TRP L 41 45.819 23.143 76.299 1.00 27.28 L N ATOM 372 CE2TRP L 41 45.232 23.715 77.395 1.00 26.01 L C ATOM 373 CE3 TRP L 4143.517 23.149 79.014 1.00 26.85 L C ATOM 374 CZ2 TRP L 41 45.464 24.95478.000 1.00 24.01 L C ATOM 375 CZ3 TRP L 41 43.747 24.383 79.616 1.0025.86 L C ATOM 376 CH2 TRP L 41 44.715 25.270 79.105 1.00 26.46 L C ATOM377 N ILE L 42 41.629 19.968 74.463 1.00 28.66 L N ATOM 378 CA ILE L 4241.523 20.237 73.033 1.00 30.71 L C ATOM 379 C ILE L 42 40.370 21.17172.666 1.00 29.53 L C ATOM 380 O ILE L 42 40.469 21.936 71.705 1.0030.98 L O ATOM 381 CB ILE L 42 41.429 18.925 72.209 1.00 32.87 L C ATOM382 CG1 ILE L 42 40.350 18.004 72.771 1.00 33.91 L C ATOM 383 CG2 ILE L42 42.769 18.217 72.217 1.00 36.59 L C ATOM 384 CD1 ILE L 42 38.98218.321 72.269 1.00 36.99 L C ATOM 385 N SER L 43 39.289 21.127 73.4371.00 28.62 L N ATOM 386 CA SER L 43 38.136 21.985 73.185 1.00 28.31 L CATOM 387 C SER L 43 38.213 23.262 74.009 1.00 27.84 L C ATOM 388 O SER L43 37.980 24.356 73.499 1.00 27.48 L O ATOM 389 CB SER L 43 36.83921.247 73.517 1.00 26.23 L C ATOM 390 OG SER L 43 36.679 20.123 72.6711.00 27.51 L O ATOM 391 N TYR L 44 38.541 23.115 75.289 1.00 27.54 L NATOM 392 CA TYR L 44 38.640 24.257 76.188 1.00 27.08 L C ATOM 393 C TYRL 44 39.581 25.329 75.650 1.00 27.23 L C ATOM 394 O TYR L 44 39.24126.510 75.650 1.00 27.59 L O ATOM 395 CB TYR L 44 39.136 23.805 77.5671.00 26.19 L C ATOM 396 CG TYR L 44 39.140 24.898 78.614 1.00 24.94 L CATOM 397 CD1 TYR L 44 37.949 25.366 79.164 1.00 23.63 L C ATOM 398 CD2TYR L 44 40.337 25.457 79.064 1.00 26.53 L C ATOM 399 CE1 TYR L 4437.949 26.362 80.142 1.00 26.54 L C ATOM 400 CE2 TYR L 44 40.348 26.45580.043 1.00 26.05 L C ATOM 401 CZ TYR L 44 39.151 26.899 80.577 1.0026.97 L C ATOM 402 OH TYR L 44 39.150 27.865 81.560 1.00 28.80 L O ATOM403 N SER L 45 40.757 24.911 75.192 1.00 27.72 L N ATOM 404 CA SER L 4541.768 25.839 74.686 1.00 30.15 L C ATOM 405 C SER L 45 41.744 26.10473.182 1.00 30.62 L C ATOM 406 O SER L 45 42.604 26.820 72.671 1.0030.63 L O ATOM 407 CB SER L 45 43.165 25.340 75.061 1.00 30.16 L C ATOM408 OG SER L 45 43.497 24.166 74.339 1.00 29.88 L O ATOM 409 N ASP L 4640.771 25.543 72.472 1.00 31.14 L N ATOM 410 CA ASP L 46 40.703 25.74571.027 1.00 31.20 L C ATOM 411 C ASP L 46 40.411 27.189 70.627 1.0030.32 L C ATOM 412 O ASP L 46 40.884 27.650 69.594 1.00 32.57 L O ATOM413 CB ASP L 46 39.646 24.833 70.405 1.00 31.05 L C ATOM 414 CG ASP L 4639.742 24.784 68.892 1.00 32.56 L C ATOM 415 OD1 ASP L 46 40.634 24.10668.375 1.00 33.28 L O ATOM 416 OD2 ASP L 46 38.941 25.428 68.242 1.0029.30 L O ATOM 417 N GLY L 47 39.636 27.899 71.442 1.00 29.23 L N ATOM418 CA GLY L 47 39.299 29.276 71.131 1.00 28.60 L C ATOM 419 C GLY L 4738.100 29.318 70.202 1.00 31.30 L C ATOM 420 O GLY L 47 37.926 28.41769.392 1.00 30.95 L O ATOM 421 N ASP L 48 37.273 30.355 70.308 1.0031.54 L N ATOM 422 CA ASP L 48 36.090 30.472 69.462 1.00 32.74 L C ATOM423 C ASP L 48 36.378 31.223 68.165 1.00 33.54 L C ATOM 424 O ASP L 4836.498 32.452 68.159 1.00 32.67 L O ATOM 425 CB ASP L 48 34.970 31.16870.240 1.00 34.96 L C ATOM 426 CG ASP L 48 33.809 31.573 69.358 1.0036.81 L C ATOM 427 OD1 ASP L 48 33.501 30.848 68.425 1.00 36.52 L O ATOM428 OD2 ASP L 48 33.208 32.615 69.623 1.00 39.87 L O ATOM 429 N GLN L 4936.485 30.481 67.064 1.00 33.17 L N ATOM 430 CA GLN L 49 36.767 31.08965.762 1.00 33.44 L C ATOM 431 C GLN L 49 35.666 32.022 65.259 1.0033.32 L C ATOM 432 O GLN L 49 35.871 32.774 64.305 1.00 34.51 L O ATOM433 CB GLN L 49 37.046 30.009 64.713 1.00 32.45 L C ATOM 434 CG GLN L 4938.448 29.410 64.780 1.00 31.73 L C ATOM 435 CD GLN L 49 38.707 28.66866.078 1.00 33.97 L C ATOM 436 OE1 GLN L 49 37.915 27.822 66.477 1.0032.13 L O ATOM 437 NE2 GLN L 49 39.821 28.978 66.737 1.00 32.44 L N ATOM438 N CYS L 50 34.500 31.973 65.895 1.00 32.75 L N ATOM 439 CA CYS L 5033.391 32.840 65.519 1.00 32.95 L C ATOM 440 C CYS L 50 33.533 34.23966.113 1.00 34.35 L C ATOM 441 O CYS L 50 32.803 35.154 65.733 1.0033.23 L O ATOM 442 CB CYS L 50 32.062 32.249 65.988 1.00 31.79 L C ATOM443 SG CYS L 50 31.419 30.890 64.967 1.00 30.41 L S ATOM 444 N ALA L 5134.466 34.398 67.049 1.00 36.39 L N ATOM 445 CA ALA L 51 34.698 35.68167.712 1.00 38.60 L C ATOM 446 C ALA L 51 34.967 36.818 66.727 1.0039.03 L C ATOM 447 O ALA L 51 34.554 37.955 66.952 1.00 39.61 L O ATOM448 CB ALA L 51 35.861 35.554 68.695 1.00 37.84 L C ATOM 449 N GSER L 5235.657 36.507 65.636 1.00 39.50 L N ATOM 450 CA GSER L 52 35.974 37.50364.619 1.00 39.27 L C ATOM 451 CB GSER L 52 37.114 36.982 63.737 1.0040.23 L C ATOM 452 OG GSER L 52 36.756 36.974 62.365 1.00 45.10 L O ATOM453 C GSER L 52 34.756 37.859 63.760 1.00 38.60 L C ATOM 454 O GSER L 5234.854 38.667 62.835 1.00 38.29 L O ATOM 455 C1 GSER L 52 37.197 35.77661.707 1.00 45.99 L C ATOM 456 C2 GSER L 52 38.111 36.101 60.515 1.0046.11 L C ATOM 457 C3 GSER L 52 38.477 34.801 59.788 1.00 46.60 L C ATOM458 C4 GSER L 52 39.100 33.808 60.777 1.00 46.16 L C ATOM 459 C5 GSER L52 38.180 33.615 62.004 1.00 46.88 L C ATOM 460 C6 GSER L 52 38.84932.688 63.024 1.00 48.42 L C ATOM 461 O2 GSER L 52 37.438 36.988 59.6141.00 47.32 L O ATOM 462 O3 GSER L 52 39.406 35.079 58.734 1.00 46.42 L OATOM 463 O4 GSER L 52 39.302 32.549 60.123 1.00 46.46 L O ATOM 464 O5GSER L 52 37.851 34.874 62.616 1.00 47.23 L O ATOM 465 O6 GSER L 5239.251 31.462 62.431 1.00 51.52 L O ATOM 466 N SER L 53 33.610 37.26364.085 1.00 36.60 L N ATOM 467 CA SER L 53 32.367 37.488 63.354 1.0035.81 L C ATOM 468 C SER L 53 32.602 37.463 61.845 1.00 33.73 L C ATOM469 O SER L 53 32.395 38.460 61.162 1.00 33.37 L O ATOM 470 CB SER L 5331.765 38.831 63.764 1.00 37.62 L C ATOM 471 OG SER L 53 32.684 39.87963.524 1.00 40.28 L O ATOM 472 N PRO L 54 33.026 36.310 61.303 1.0032.42 L N ATOM 473 CA PRO L 54 33.285 36.192 59.865 1.00 31.65 L C ATOM474 C PRO L 54 32.069 36.078 58.940 1.00 30.67 L C ATOM 475 O PRO L 5432.156 36.424 57.761 1.00 30.19 L O ATOM 476 CB PRO L 54 34.172 34.95659.788 1.00 31.82 L C ATOM 477 CG PRO L 54 33.578 34.084 60.841 1.0030.71 L C ATOM 478 CD PRO L 54 33.366 35.051 61.994 1.00 30.98 L C ATOM479 N CYS L 55 30.946 35.594 59.461 1.00 29.86 L N ATOM 480 CA CYS L 5529.752 35.422 58.635 1.00 30.36 L C ATOM 481 C CYS L 55 29.033 36.73358.343 1.00 31.54 L C ATOM 482 O CYS L 55 28.455 37.358 59.230 1.0032.38 L O ATOM 483 CB CYS L 55 28.794 34.430 59.290 1.00 28.02 L C ATOM484 SG CYS L 55 29.586 32.875 59.818 1.00 28.74 L S ATOM 485 N GLN L 5629.060 37.122 57.074 1.00 31.32 L N ATOM 486 CA GLN L 56 28.456 38.36556.607 1.00 30.45 L C ATOM 487 C GLN L 56 26.983 38.271 56.217 1.0029.58 L C ATOM 488 O GLN L 56 26.387 37.195 56.205 1.00 30.14 L O ATOM489 CB GLN L 56 29.239 38.873 55.398 1.00 29.51 L C ATOM 490 CG GLN L 5630.731 38.996 55.615 1.00 27.82 L C ATOM 491 CD GLN L 56 31.463 39.25254.321 1.00 28.65 L C ATOM 492 OE1 GLN L 56 31.054 40.098 53.526 1.0031.65 L O ATOM 493 NE2 GLN L 56 32.551 38.526 54.098 1.00 29.31 L N ATOM494 N ASN L 57 26.415 39.429 55.897 1.00 30.03 L N ATOM 495 CA ASN L 5725.030 39.559 55.453 1.00 29.58 L C ATOM 496 C ASN L 57 23.952 38.88756.296 1.00 29.62 L C ATOM 497 O ASN L 57 23.024 38.276 55.764 1.0029.77 L O ATOM 498 CB ASN L 57 24.921 39.085 53.999 1.00 29.04 L C ATOM499 CG ASN L 57 25.762 39.924 53.054 1.00 29.56 L C ATOM 500 OD1 ASN L57 25.568 41.134 52.945 1.00 32.62 L O ATOM 501 ND2 ASN L 57 26.70239.287 52.367 1.00 29.28 L N ATOM 502 N GLY L 58 24.059 39.019 57.6101.00 30.01 L N ATOM 503 CA GLY L 58 23.061 38.432 58.485 1.00 30.78 L CATOM 504 C GLY L 58 23.145 36.931 58.670 1.00 30.82 L C ATOM 505 O GLY L58 22.166 36.299 59.066 1.00 31.08 L O ATOM 506 N GLY L 59 24.305 36.35158.388 1.00 31.24 L N ATOM 507 CA GLY L 59 24.453 34.919 58.557 1.0031.81 L C ATOM 508 C GLY L 59 24.692 34.578 60.015 1.00 31.05 L C ATOM509 O GLY L 59 24.845 35.466 60.853 1.00 31.54 L O ATOM 510 N FSER L 6024.723 33.289 60.326 1.00 30.80 L N ATOM 511 CA FSER L 60 24.959 32.85261.690 1.00 30.86 L C ATOM 512 CB FSER L 60 23.724 32.128 62.227 1.0031.58 L C ATOM 513 OG FSER L 60 22.643 33.041 62.308 1.00 32.58 L O ATOM514 C FSER L 60 26.184 31.953 61.743 1.00 30.82 L C ATOM 515 O FSER L 6026.297 30.990 60.984 1.00 29.56 L O ATOM 516 C1 FSER L 60 21.375 32.37862.268 1.00 35.22 L C ATOM 517 C2 FSER L 60 20.246 33.387 62.560 1.0036.79 L C ATOM 518 C3 FSER L 60 20.174 34.428 61.430 1.00 37.43 L C ATOM519 C4 FSER L 60 20.031 33.715 60.084 1.00 36.10 L C ATOM 520 C5 FSER L60 21.164 32.683 59.913 1.00 35.80 L C ATOM 521 C6 FSER L 60 21.03631.969 58.566 1.00 35.30 L C ATOM 522 O2 FSER L 60 20.509 34.051 63.8021.00 39.97 L O ATOM 523 O3 FSER L 60 19.049 35.291 61.638 1.00 39.35 L OATOM 524 O4 FSER L 60 18.764 33.048 60.034 1.00 38.01 L O ATOM 525 O5FSER L 60 21.172 31.739 60.996 1.00 35.11 L O ATOM 526 N CYS L 61 27.10332.284 62.644 1.00 29.76 L N ATOM 527 CA CYS L 61 28.340 31.532 62.8031.00 30.26 L C ATOM 528 C CYS L 61 28.205 30.412 63.825 1.00 30.72 L CATOM 529 O CYS L 61 27.616 30.591 64.895 1.00 29.55 L O ATOM 530 CB CYSL 61 29.468 32.474 63.227 1.00 29.48 L C ATOM 531 SG CYS L 61 31.14531.764 63.150 1.00 30.89 L S ATOM 532 N LYS L 62 28.754 29.254 63.4771.00 30.27 L N ATOM 533 CA LYS L 62 28.729 28.090 64.347 1.00 29.64 L CATOM 534 C LYS L 62 30.183 27.688 64.543 1.00 29.26 L C ATOM 535 O LYS L62 30.870 27.312 63.595 1.00 28.28 L O ATOM 536 CB LYS L 62 27.94326.952 63.696 1.00 30.78 L C ATOM 537 CG LYS L 62 27.561 25.826 64.6421.00 33.70 L C ATOM 538 CD LYS L 62 28.780 25.112 65.204 1.00 35.68 L CATOM 539 CE LYS L 62 28.392 23.957 66.122 1.00 34.05 L C ATOM 540 NZ LYSL 62 27.581 24.389 67.286 1.00 32.19 L N ATOM 541 N ASP L 63 30.64527.781 65.782 1.00 29.03 L N ATOM 542 CA ASP L 63 32.018 27.455 66.1201.00 28.45 L C ATOM 543 C ASP L 63 32.317 25.970 65.961 1.00 27.88 L CATOM 544 O ASP L 63 31.489 25.120 66.286 1.00 26.64 L O ATOM 545 CB ASPL 63 32.310 27.909 67.546 1.00 28.61 L C ATOM 546 CG ASP L 63 33.76227.778 67.899 1.00 31.76 L C ATOM 547 OD1 ASP L 63 34.595 28.171 67.0721.00 29.78 L O ATOM 548 OD2 ASP L 63 34.057 27.289 68.989 1.00 31.88 L OATOM 549 N GLN L 64 33.511 25.670 65.463 1.00 27.71 L N ATOM 550 CA GLNL 64 33.934 24.296 65.222 1.00 29.46 L C ATOM 551 C GLN L 64 35.35424.115 65.751 1.00 29.86 L C ATOM 552 O GLN L 64 35.988 25.076 66.1451.00 29.22 L O ATOM 553 CB GLN L 64 33.894 24.014 63.715 1.00 30.77 L CATOM 554 CG GLN L 64 33.597 22.576 63.346 1.00 33.56 L C ATOM 555 CD GLNL 64 32.157 22.156 63.621 1.00 33.54 L C ATOM 556 OE1 GLN L 64 31.84020.973 63.568 1.00 36.28 L O ATOM 557 NE2 GLN L 64 31.284 23.119 63.9041.00 31.18 L N ATOM 558 N LEU L 65 35.862 22.891 65.740 1.00 32.40 L NATOM 559 CA LEU L 65 37.206 22.633 66.242 1.00 33.87 L C ATOM 560 C LEUL 65 38.292 23.203 65.332 1.00 35.15 L C ATOM 561 O LEU L 65 38.68822.574 64.349 1.00 36.47 L O ATOM 562 CB LEU L 65 37.410 21.125 66.4221.00 35.23 L C ATOM 563 CG LEU L 65 38.554 20.679 67.337 1.00 36.14 L CATOM 564 CD1 LEU L 65 38.435 21.372 68.687 1.00 36.95 L C ATOM 565 CD2LEU L 65 38.503 19.172 67.517 1.00 35.86 L C ATOM 566 N GLN L 66 38.76724.401 65.666 1.00 35.72 L N ATOM 567 CA GLN L 66 39.820 25.072 64.9031.00 35.89 L C ATOM 568 C GLN L 66 39.293 25.586 63.561 1.00 35.00 L CATOM 569 O GLN L 66 39.998 25.562 62.547 1.00 33.68 L O ATOM 570 CB GLNL 66 40.986 24.101 64.674 1.00 37.22 L C ATOM 571 CG GLN L 66 42.28824.748 64.232 1.00 40.93 L C ATOM 572 CD GLN L 66 43.040 25.456 65.3561.00 40.68 L C ATOM 573 OE1 GLN L 66 44.109 26.017 65.128 1.00 41.86 L OATOM 574 NE2 GLN L 66 42.488 25.431 66.566 1.00 40.50 L N ATOM 575 N SERL 67 38.051 26.059 63.568 1.00 31.83 L N ATOM 576 CA SER L 67 37.41226.568 62.365 1.00 31.03 L C ATOM 577 C SER L 67 35.991 27.036 62.6671.00 31.16 L C ATOM 578 O SER L 67 35.613 27.197 63.829 1.00 31.27 L OATOM 579 CB SER L 67 37.389 25.477 61.288 1.00 30.23 L C ATOM 580 OG SERL 67 36.946 24.239 61.817 1.00 30.96 L O ATOM 581 N TYR L 68 35.21027.265 61.618 1.00 29.96 L N ATOM 582 CA TYR L 68 33.835 27.707 61.7851.00 28.95 L C ATOM 583 C TYR L 68 32.987 27.358 60.573 1.00 28.08 L CATOM 584 O TYR L 68 33.500 26.977 59.516 1.00 27.87 L O ATOM 585 CB TYRL 68 33.769 29.221 62.024 1.00 30.00 L C ATOM 586 CG TYR L 68 34.28830.061 60.876 1.00 29.99 L C ATOM 587 CD1 TYR L 68 35.650 30.332 60.7431.00 30.22 L C ATOM 588 CD2 TYR L 68 33.417 30.574 59.912 1.00 30.26 L CATOM 589 CE1 TYR L 68 36.135 31.090 59.682 1.00 29.23 L C ATOM 590 CE2TYR L 68 33.892 31.331 58.844 1.00 29.58 L C ATOM 591 CZ TYR L 68 35.25131.585 58.737 1.00 29.30 L C ATOM 592 OH TYR L 68 35.733 32.320 57.6831.00 28.26 L O ATOM 593 N ILE L 69 31.680 27.499 60.743 1.00 25.46 L NATOM 594 CA ILE L 69 30.720 27.220 59.691 1.00 24.21 L C ATOM 595 C ILEL 69 29.732 28.374 59.657 1.00 23.58 L C ATOM 596 O ILE L 69 29.23328.800 60.698 1.00 21.31 L O ATOM 597 CB ILE L 69 29.947 25.908 59.9741.00 24.42 L C ATOM 598 CG1 ILE L 69 30.904 24.717 59.914 1.00 24.57 L CATOM 599 CG2 ILE L 69 28.818 25.739 58.976 1.00 23.61 L C ATOM 600 CD1ILE L 69 30.243 23.389 60.201 1.00 23.77 L C ATOM 601 N CYS L 70 29.46628.893 58.464 1.00 23.37 L N ATOM 602 CA CYS L 70 28.517 29.985 58.3231.00 23.29 L C ATOM 603 C CYS L 70 27.195 29.499 57.730 1.00 24.32 L CATOM 604 O CYS L 70 27.174 28.777 56.735 1.00 22.69 L O ATOM 605 CB CYSL 70 29.084 31.091 57.427 1.00 24.87 L C ATOM 606 SG CYS L 70 30.42432.100 58.136 1.00 24.79 L S ATOM 607 N PHE L 71 26.096 29.880 58.3731.00 23.47 L N ATOM 608 CA PHE L 71 24.765 29.550 57.896 1.00 24.42 L CATOM 609 C PHE L 71 24.305 30.861 57.285 1.00 25.98 L C ATOM 610 O PHE L71 24.271 31.884 57.961 1.00 26.06 L O ATOM 611 CB PHE L 71 23.84029.148 59.051 1.00 23.72 L C ATOM 612 CG PHE L 71 24.079 27.753 59.5631.00 23.26 L C ATOM 613 CD1 PHE L 71 25.220 27.448 60.300 1.00 20.48 L CATOM 614 CD2 PHE L 71 23.170 26.737 59.286 1.00 21.74 L C ATOM 615 CE1PHE L 71 25.453 26.157 60.751 1.00 19.84 L C ATOM 616 CE2 PHE L 7123.395 25.440 59.733 1.00 22.58 L C ATOM 617 CZ PHE L 71 24.537 25.14960.467 1.00 21.41 L C ATOM 618 N CYS L 72 23.964 30.838 56.004 1.0027.38 L N ATOM 619 CA CYS L 72 23.561 32.060 55.322 1.00 28.04 L C ATOM620 C CYS L 72 22.067 32.210 55.147 1.00 29.09 L C ATOM 621 O CYS L 7221.315 31.236 55.240 1.00 30.40 L O ATOM 622 CB CYS L 72 24.216 32.12553.941 1.00 27.64 L C ATOM 623 SG CYS L 72 25.997 31.758 53.929 1.0027.84 L S ATOM 624 N LEU L 73 21.645 33.446 54.896 1.00 29.28 L N ATOM625 CA LEU L 73 20.243 33.736 54.640 1.00 29.11 L C ATOM 626 C LEU L 7320.018 33.294 53.201 1.00 29.05 L C ATOM 627 O LEU L 73 20.964 33.22852.419 1.00 29.21 L O ATOM 628 CB LEU L 73 19.963 35.233 54.786 1.0029.61 L C ATOM 629 CG LEU L 73 19.999 35.764 56.221 1.00 31.06 L C ATOM630 CD1 LEU L 73 19.802 37.274 56.220 1.00 32.08 L C ATOM 631 CD2 LEU L73 18.913 35.075 57.043 1.00 30.65 L C ATOM 632 N PRO L 74 18.766 32.99152.833 1.00 29.36 L N ATOM 633 CA PRO L 74 18.384 32.543 51.492 1.0029.38 L C ATOM 634 C PRO L 74 19.120 33.149 50.298 1.00 29.43 L C ATOM635 O PRO L 74 19.630 32.420 49.449 1.00 29.02 L O ATOM 636 CB PRO L 7416.888 32.828 51.461 1.00 30.46 L C ATOM 637 CG PRO L 74 16.486 32.47752.854 1.00 29.08 L C ATOM 638 CD PRO L 74 17.570 33.151 53.682 1.0029.95 L C ATOM 639 N ALA L 75 19.190 34.473 50.229 1.00 28.84 L N ATOM640 CA ALA L 75 19.849 35.124 49.100 1.00 28.32 L C ATOM 641 C ALA L 7521.368 35.226 49.194 1.00 27.93 L C ATOM 642 O ALA L 75 21.978 36.02048.481 1.00 29.61 L O ATOM 643 CB ALA L 75 19.257 36.508 48.893 1.0027.56 L C ATOM 644 N PHE L 76 21.987 34.418 50.047 1.00 26.68 L N ATOM645 CA PHE L 76 23.433 34.480 50.205 1.00 25.92 L C ATOM 646 C PHE L 7624.105 33.108 50.253 1.00 25.21 L C ATOM 647 O PHE L 76 23.484 32.10350.606 1.00 24.64 L O ATOM 648 CB PHE L 76 23.770 35.269 51.479 1.0026.98 L C ATOM 649 CG PHE L 76 23.308 36.705 51.447 1.00 26.03 L C ATOM650 CD1 PHE L 76 24.009 37.660 50.717 1.00 26.24 L C ATOM 651 CD2 PHE L76 22.161 37.094 52.128 1.00 25.56 L C ATOM 652 CE1 PHE L 76 23.57038.986 50.665 1.00 27.46 L C ATOM 653 CE2 PHE L 76 21.713 38.416 52.0831.00 28.29 L C ATOM 654 CZ PHE L 76 22.420 39.363 51.350 1.00 27.25 L CATOM 655 N GLU L 77 25.381 33.082 49.881 1.00 23.35 L N ATOM 656 CA GLUL 77 26.171 31.861 49.896 1.00 25.22 L C ATOM 657 C GLU L 77 27.63632.260 50.022 1.00 25.48 L C ATOM 658 O GLU L 77 27.947 33.446 50.1021.00 24.93 L O ATOM 659 CB GLU L 77 25.931 31.027 48.624 1.00 24.76 L CATOM 660 CG GLU L 77 26.369 31.665 47.317 1.00 26.43 L C ATOM 661 CD GLUL 77 25.929 30.854 46.102 1.00 29.36 L C ATOM 662 OE1 GLU L 77 26.33229.708 45.975 1.00 26.59 L O ATOM 663 OE2 GLU L 77 25.177 31.379 45.2871.00 31.26 L O ATOM 664 N GLY L 78 28.525 31.273 50.045 1.00 24.82 L NATOM 665 CA GLY L 78 29.944 31.545 50.191 1.00 24.72 L C ATOM 666 C GLYL 78 30.414 31.145 51.585 1.00 26.41 L C ATOM 667 O GLY L 78 29.61331.056 52.513 1.00 25.52 L O ATOM 668 N ARG L 79 31.711 30.894 51.7311.00 26.17 L N ATOM 669 CA ARG L 79 32.299 30.507 53.014 1.00 26.44 L CATOM 670 C ARG L 79 31.847 31.428 54.146 1.00 27.39 L C ATOM 671 O ARG L79 31.503 30.972 55.236 1.00 27.00 L O ATOM 672 CB ARG L 79 33.82730.532 52.894 1.00 25.97 L C ATOM 673 CG ARG L 79 34.596 30.145 54.1381.00 25.27 L C ATOM 674 CD ARG L 79 36.018 29.745 53.756 1.00 27.07 L CATOM 675 NE ARG L 79 36.352 28.422 54.279 1.00 29.92 L N ATOM 676 CZ ARGL 79 37.168 27.553 53.689 1.00 31.71 L C ATOM 677 NH1 ARG L 79 37.75427.849 52.536 1.00 34.10 L N ATOM 678 NH2 ARG L 79 37.394 26.375 54.2541.00 34.56 L N ATOM 679 N ASN L 80 31.845 32.728 53.875 1.00 28.14 L NATOM 680 CA ASN L 80 31.440 33.727 54.858 1.00 27.10 L C ATOM 681 C ASNL 80 30.171 34.446 54.415 1.00 27.35 L C ATOM 682 O ASN L 80 29.95035.598 54.785 1.00 27.84 L O ATOM 683 CB ASN L 80 32.561 34.750 55.0381.00 27.74 L C ATOM 684 CG ASN L 80 33.868 34.110 55.442 1.00 29.02 L CATOM 685 OD1 ASN L 80 33.952 33.449 56.473 1.00 31.37 L O ATOM 686 ND2ASN L 80 34.897 34.301 54.629 1.00 31.80 L N ATOM 687 N CYS L 81 29.34833.771 53.616 1.00 26.38 L N ATOM 688 CA CYS L 81 28.103 34.353 53.1131.00 26.94 L C ATOM 689 C CYS L 81 28.341 35.691 52.395 1.00 27.16 L CATOM 690 O CYS L 81 27.474 36.566 52.392 1.00 26.50 L O ATOM 691 CB CYSL 81 27.115 34.563 54.263 1.00 26.45 L C ATOM 692 SG CYS L 81 26.76433.080 55.267 1.00 28.68 L S ATOM 693 N GLU L 82 29.510 35.834 51.7771.00 26.64 L N ATOM 694 CA GLU L 82 29.875 37.058 51.077 1.00 27.18 L CATOM 695 C GLU L 82 29.314 37.153 49.654 1.00 27.98 L C ATOM 696 O GLU L82 29.364 38.216 49.031 1.00 28.25 L O ATOM 697 CB GLU L 82 31.40837.199 51.028 1.00 27.27 L C ATOM 698 CG GLU L 82 32.116 36.245 50.0571.00 25.93 L C ATOM 699 CD GLU L 82 32.435 34.881 50.658 1.00 27.71 L CATOM 700 OE1 GLU L 82 31.618 34.339 51.391 1.00 26.78 L O ATOM 701 OE2GLU L 82 33.503 34.356 50.371 1.00 29.60 L O ATOM 702 N THR L 83 28.77636.052 49.140 1.00 28.28 L N ATOM 703 CA THR L 83 28.238 36.042 47.7841.00 28.62 L C ATOM 704 C THR L 83 26.762 36.405 47.698 1.00 29.44 L CATOM 705 O THR L 83 25.910 35.738 48.284 1.00 28.89 L O ATOM 706 CB THRL 83 28.442 34.668 47.117 1.00 26.44 L C ATOM 707 OG1 THR L 83 29.83634.341 47.124 1.00 25.96 L O ATOM 708 CG2 THR L 83 27.941 34.692 45.6751.00 26.81 L C ATOM 709 N HIS L 84 26.475 37.472 46.958 1.00 31.51 L NATOM 710 CA HIS L 84 25.109 37.939 46.759 1.00 34.54 L C ATOM 711 C HISL 84 24.514 37.169 45.588 1.00 35.95 L C ATOM 712 O HIS L 84 24.91437.372 44.442 1.00 36.09 L O ATOM 713 CB HIS L 84 25.085 39.434 46.4241.00 36.24 L C ATOM 714 CG HIS L 84 25.439 40.328 47.572 1.00 38.81 L CATOM 715 ND1 HIS L 84 26.701 40.373 48.126 1.00 39.64 L N ATOM 716 CD2HIS L 84 24.697 41.231 48.256 1.00 39.06 L C ATOM 717 CE1 HIS L 8426.721 41.264 49.100 1.00 39.38 L C ATOM 718 NE2 HIS L 84 25.518 41.79949.200 1.00 41.56 L N ATOM 719 N LYS L 85 23.561 36.290 45.871 1.0037.90 L N ATOM 720 CA LYS L 85 22.931 35.504 44.817 1.00 39.99 L C ATOM721 C LYS L 85 22.179 36.379 43.808 1.00 41.95 L C ATOM 722 O LYS L 8521.997 35.988 42.659 1.00 42.20 L O ATOM 723 CB LYS L 85 21.983 34.47145.432 1.00 40.09 L C ATOM 724 CG LYS L 85 22.673 33.492 46.380 1.0041.01 L C ATOM 725 CD LYS L 85 21.699 32.493 46.987 1.00 40.74 L C ATOM726 CE LYS L 85 21.202 31.494 45.958 1.00 42.61 L C ATOM 727 NZ LYS L 8522.296 30.609 45.462 1.00 43.27 L N ATOM 728 N ASP L 86 21.758 37.56744.235 1.00 44.88 L N ATOM 729 CA ASP L 86 21.030 38.487 43.361 1.0047.56 L C ATOM 730 C ASP L 86 21.941 39.324 42.455 1.00 47.92 L C ATOM731 O ASP L 86 21.456 40.131 41.663 1.00 48.41 L O ATOM 732 CB ASP L 8620.159 39.433 44.196 1.00 49.53 L C ATOM 733 CG ASP L 86 19.237 38.69445.147 1.00 52.38 L C ATOM 734 OD1 ASP L 86 18.537 37.783 44.701 1.0053.34 L O ATOM 735 OD2 ASP L 86 19.217 39.037 46.334 1.00 53.54 L O ATOM736 N ASP L 87 23.252 39.132 42.568 1.00 48.29 L N ATOM 737 CA ASP L 8724.213 39.883 41.762 1.00 48.43 L C ATOM 738 C ASP L 87 24.938 39.01740.736 1.00 48.75 L C ATOM 739 O ASP L 87 26.108 39.250 40.431 1.0048.28 L O ATOM 740 CB ASP L 87 25.244 40.550 42.673 1.00 49.27 L C ATOM741 CG ASP L 87 24.639 41.629 43.545 1.00 49.65 L C ATOM 742 OD1 ASP L87 25.271 41.998 44.528 1.00 50.02 L O ATOM 743 OD2 ASP L 87 23.54142.101 43.231 1.00 50.10 L O ATOM 744 N GLN L 88 24.239 38.024 40.1991.00 48.76 L N ATOM 745 CA GLN L 88 24.834 37.130 39.216 1.00 48.54 L CATOM 746 C GLN L 88 24.028 37.101 37.921 1.00 47.25 L C ATOM 747 O GLN L88 23.989 36.081 37.238 1.00 47.52 L O ATOM 748 CB GLN L 88 24.92535.716 39.796 1.00 50.51 L C ATOM 749 CG GLN L 88 25.663 35.632 41.1291.00 53.34 L C ATOM 750 CD GLN L 88 27.134 35.973 41.006 1.00 54.62 L CATOM 751 OE1 GLN L 88 27.499 37.016 40.461 1.00 55.79 L O ATOM 752 NE2GLN L 88 27.990 35.094 41.518 1.00 55.48 L N ATOM 753 N LEU L 89 23.39938.221 37.575 1.00 45.19 L N ATOM 754 CA LEU L 89 22.587 38.294 36.3631.00 42.20 L C ATOM 755 C LEU L 89 23.431 38.485 35.105 1.00 39.92 L CATOM 756 O LEU L 89 23.313 39.493 34.407 1.00 39.00 L O ATOM 757 CB LEUL 89 21.564 39.429 36.487 1.00 42.79 L C ATOM 758 CG LEU L 89 20.45839.493 35.430 1.00 43.04 L C ATOM 759 CD1 LEU L 89 19.678 38.187 35.4211.00 43.31 L C ATOM 760 CD2 LEU L 89 19.532 40.662 35.729 1.00 43.24 L CATOM 761 N ILE L 90 24.284 37.504 34.825 1.00 37.21 L N ATOM 762 CA ILEL 90 25.151 37.532 33.654 1.00 34.54 L C ATOM 763 C ILE L 90 24.83236.325 32.778 1.00 33.42 L C ATOM 764 O ILE L 90 24.290 35.327 33.2531.00 34.00 L O ATOM 765 CB ILE L 90 26.643 37.503 34.057 1.00 34.63 L CATOM 766 CG1 ILE L 90 26.934 36.263 34.905 1.00 33.21 L C ATOM 767 CG2ILE L 90 26.997 38.778 34.819 1.00 32.30 L C ATOM 768 CD1 ILE L 9028.372 36.154 35.356 1.00 36.32 L C ATOM 769 N CYS L 91 25.181 36.41531.501 1.00 31.20 L N ATOM 770 CA CYS L 91 24.885 35.350 30.556 1.0030.45 L C ATOM 771 C CYS L 91 25.471 33.971 30.833 1.00 30.35 L C ATOM772 O CYS L 91 24.778 32.967 30.671 1.00 29.92 L O ATOM 773 CB CYS L 9125.261 35.790 29.143 1.00 26.98 L C ATOM 774 SG CYS L 91 24.204 37.11828.480 1.00 26.22 L S ATOM 775 N VAL L 92 26.732 33.902 31.245 1.0029.06 L N ATOM 776 CA VAL L 92 27.333 32.602 31.514 1.00 28.75 L C ATOM777 C VAL L 92 26.693 31.897 32.707 1.00 27.72 L C ATOM 778 O VAL L 9226.940 30.712 32.937 1.00 28.52 L O ATOM 779 CB VAL L 92 28.866 32.70931.718 1.00 31.07 L C ATOM 780 CG1 VAL L 92 29.529 33.115 30.403 1.0029.69 L C ATOM 781 CG2 VAL L 92 29.190 33.717 32.813 1.00 31.06 L C ATOM782 N ASN L 93 25.865 32.622 33.457 1.00 25.61 L N ATOM 783 CA ASN L 9325.174 32.050 34.605 1.00 24.28 L C ATOM 784 C ASN L 93 23.753 31.65134.213 1.00 23.30 L C ATOM 785 O ASN L 93 22.850 32.487 34.183 1.0022.74 L O ATOM 786 CB ASN L 93 25.123 33.047 35.767 1.00 23.78 L C ATOM787 CG ASN L 93 24.294 32.533 36.930 1.00 25.91 L C ATOM 788 OD1 ASN L93 24.175 31.326 37.128 1.00 28.42 L O ATOM 789 ND2 ASN L 93 23.72533.442 37.710 1.00 24.92 L N ATOM 790 N GLU L 94 23.564 30.370 33.9071.00 22.36 L N ATOM 791 CA GLU L 94 22.257 29.862 33.511 1.00 22.33 L CATOM 792 C GLU L 94 21.654 30.701 32.383 1.00 20.87 L C ATOM 793 O GLU L94 20.472 31.047 32.412 1.00 18.77 L O ATOM 794 CB GLU L 94 21.30229.856 34.711 1.00 24.83 L C ATOM 795 CG GLU L 94 21.714 28.934 35.8631.00 27.12 L C ATOM 796 CD GLU L 94 21.684 27.462 35.488 1.00 30.61 L CATOM 797 OE1 GLU L 94 22.593 26.997 34.794 1.00 29.23 L O ATOM 798 OE2GLU L 94 20.741 26.783 35.891 1.00 35.59 L O ATOM 799 N ASN L 95 22.48231.035 31.400 1.00 20.59 L N ATOM 800 CA ASN L 95 22.054 31.810 30.2401.00 21.27 L C ATOM 801 C ASN L 95 21.375 33.134 30.603 1.00 22.32 L CATOM 802 O ASN L 95 20.567 33.656 29.829 1.00 22.62 L O ATOM 803 CB ASNL 95 21.108 30.963 29.381 1.00 19.04 L C ATOM 804 CG ASN L 95 21.02831.451 27.956 1.00 17.99 L C ATOM 805 OD1 ASN L 95 22.040 31.546 27.2701.00 20.44 L O ATOM 806 ND2 ASN L 95 19.827 31.757 27.499 1.00 18.44 L NATOM 807 N GLY L 96 21.716 33.674 31.773 1.00 23.58 L N ATOM 808 CA GLYL 96 21.140 34.928 32.227 1.00 22.26 L C ATOM 809 C GLY L 96 19.64534.875 32.494 1.00 22.45 L C ATOM 810 O GLY L 96 19.002 35.911 32.6501.00 24.38 L O ATOM 811 N GLY L 97 19.084 33.674 32.566 1.00 21.95 L NATOM 812 CA GLY L 97 17.654 33.558 32.789 1.00 20.54 L C ATOM 813 C GLYL 97 16.871 33.760 31.501 1.00 20.22 L C ATOM 814 O GLY L 97 15.64533.740 31.510 1.00 22.61 L O ATOM 815 N CYS L 98 17.580 33.959 30.3931.00 19.38 L N ATOM 816 CA CYS L 98 16.956 34.161 29.086 1.00 20.02 L CATOM 817 C CYS L 98 16.477 32.833 28.508 1.00 20.61 L C ATOM 818 O CYS L98 17.165 31.818 28.623 1.00 20.27 L O ATOM 819 CB CYS L 98 17.95534.764 28.105 1.00 19.41 L C ATOM 820 SG CYS L 98 18.601 36.419 28.4851.00 22.10 L S ATOM 821 N GLU L 99 15.314 32.839 27.867 1.00 20.33 L NATOM 822 CA GLU L 99 14.794 31.611 27.277 1.00 20.72 L C ATOM 823 C GLUL 99 15.625 31.164 26.076 1.00 19.15 L C ATOM 824 O GLU L 99 15.82729.974 25.877 1.00 17.11 L O ATOM 825 CB GLU L 99 13.336 31.779 26.8501.00 22.59 L C ATOM 826 CG GLU L 99 12.682 30.457 26.467 1.00 29.91 L CATOM 827 CD GLU L 99 11.178 30.564 26.302 1.00 32.54 L C ATOM 828 OE1GLU L 99 10.738 31.204 25.370 1.00 33.67 L O ATOM 829 OE2 GLU L 9910.458 29.999 27.122 1.00 37.34 L O ATOM 830 N GLN L 100 16.101 32.11425.274 1.00 18.04 L N ATOM 831 CA GLN L 100 16.911 31.763 24.112 1.0018.31 L C ATOM 832 C GLN L 100 18.281 32.459 24.118 1.00 19.20 L C ATOM833 O GLN L 100 19.223 31.951 24.724 1.00 19.26 L O ATOM 834 CB GLN L100 16.145 32.056 22.805 1.00 16.04 L C ATOM 835 CG GLN L 100 14.78931.342 22.716 1.00 15.13 L C ATOM 836 CD GLN L 100 14.182 31.366 21.3211.00 16.10 L C ATOM 837 OE1 GLN L 100 14.478 32.245 20.520 1.00 16.54 LO ATOM 838 NE2 GLN L 100 13.314 30.403 21.034 1.00 17.14 L N ATOM 839 NTYR L 101 18.408 33.610 23.465 1.00 19.40 L N ATOM 840 CA TYR L 10119.705 34.282 23.429 1.00 20.26 L C ATOM 841 C TYR L 101 19.895 35.30724.540 1.00 22.37 L C ATOM 842 O TYR L 101 18.956 36.002 24.935 1.0022.47 L O ATOM 843 CB TYR L 101 19.934 34.955 22.071 1.00 18.52 L C ATOM844 CG TYR L 101 19.838 34.017 20.880 1.00 20.18 L C ATOM 845 CD1 TYR L101 20.215 32.673 20.982 1.00 17.62 L C ATOM 846 CD2 TYR L 101 19.38734.481 19.643 1.00 19.56 L C ATOM 847 CE1 TYR L 101 20.140 31.822 19.8841.00 19.81 L C ATOM 848 CE2 TYR L 101 19.315 33.640 18.541 1.00 19.48 LC ATOM 849 CZ TYR L 101 19.693 32.313 18.666 1.00 18.80 L C ATOM 850 OHTYR L 101 19.641 31.489 17.564 1.00 19.13 L O ATOM 851 N CYS L 10221.127 35.387 25.032 1.00 22.05 L N ATOM 852 CA CYS L 102 21.500 36.30026.102 1.00 23.17 L C ATOM 853 C CYS L 102 22.680 37.168 25.657 1.0024.83 L C ATOM 854 O CYS L 102 23.617 36.686 25.020 1.00 25.16 L O ATOM855 CB CYS L 102 21.897 35.494 27.343 1.00 22.80 L C ATOM 856 SG CYS L102 22.308 36.468 28.827 1.00 24.11 L S ATOM 857 N SER L 103 22.62838.451 25.995 1.00 26.62 L N ATOM 858 CA SER L 103 23.695 39.382 25.6501.00 28.86 L C ATOM 859 C SER L 103 24.115 40.156 26.889 1.00 29.38 L CATOM 860 O SER L 103 23.277 40.759 27.558 1.00 31.61 L O ATOM 861 CB SERL 103 23.225 40.377 24.584 1.00 27.37 L C ATOM 862 OG SER L 103 22.97539.733 23.350 1.00 29.37 L O ATOM 863 N ASP L 104 25.405 40.125 27.2051.00 30.25 L N ATOM 864 CA ASP L 104 25.915 40.865 28.352 1.00 31.60 L CATOM 865 C ASP L 104 26.112 42.304 27.899 1.00 33.46 L C ATOM 866 O ASPL 104 26.323 42.562 26.714 1.00 32.44 L O ATOM 867 CB ASP L 104 27.25840.303 28.820 1.00 30.24 L C ATOM 868 CG ASP L 104 27.124 38.978 29.5371.00 31.11 L C ATOM 869 OD1 ASP L 104 26.369 38.909 30.503 1.00 30.36 LO ATOM 870 OD2 ASP L 104 27.788 38.022 29.129 1.00 31.46 L O ATOM 871 NHIS L 105 26.045 43.241 28.835 1.00 37.03 L N ATOM 872 CA HIS L 10526.226 44.642 28.486 1.00 40.26 L C ATOM 873 C HIS L 105 27.048 45.41829.505 1.00 43.18 L C ATOM 874 O HIS L 105 26.942 45.197 30.714 1.0042.14 L O ATOM 875 CB HIS L 105 24.866 45.317 28.288 1.00 38.90 L C ATOM876 CG HIS L 105 24.151 44.878 27.048 1.00 38.94 L C ATOM 877 ND1 HIS L105 24.678 45.051 25.786 1.00 38.12 L N ATOM 878 CD2 HIS L 105 22.95544.267 26.875 1.00 37.83 L C ATOM 879 CE1 HIS L 105 23.838 44.565 24.8901.00 38.48 L C ATOM 880 NE2 HIS L 105 22.785 44.083 25.524 1.00 37.45 LN ATOM 881 N THR L 106 27.875 46.325 28.993 1.00 46.90 L N ATOM 882 CATHR L 106 28.731 47.171 29.816 1.00 49.56 L C ATOM 883 C THR L 10627.995 48.481 30.076 1.00 49.91 L C ATOM 884 O THR L 106 27.876 49.31929.182 1.00 51.77 L O ATOM 885 CB THR L 106 30.061 47.482 29.093 1.0050.44 L C ATOM 886 OG1 THR L 106 30.719 46.256 28.752 1.00 52.50 L OATOM 887 CG2 THR L 106 30.977 48.310 29.983 1.00 51.29 L C ATOM 888 NGLY L 107 27.499 48.650 31.297 1.00 50.05 L N ATOM 889 CA GLY L 10726.772 49.862 31.637 1.00 50.24 L C ATOM 890 C GLY L 107 25.265 49.66431.683 1.00 50.91 L C ATOM 891 O GLY L 107 24.524 50.566 32.076 1.0051.47 L O ATOM 892 N THR L 108 24.812 48.480 31.276 1.00 50.46 L N ATOM893 CA THR L 108 23.394 48.138 31.269 1.00 48.90 L C ATOM 894 C THR L108 23.244 46.633 31.482 1.00 47.11 L C ATOM 895 O THR L 108 24.02445.847 30.948 1.00 47.64 L O ATOM 896 CB THR L 108 22.733 48.524 29.9291.00 50.40 L C ATOM 897 OG1 THR L 108 23.506 47.998 28.842 1.00 51.52 LO ATOM 898 CG2 THR L 108 22.639 50.038 29.793 1.00 51.68 L C ATOM 899 NLYS L 109 22.244 46.238 32.266 1.00 44.24 L N ATOM 900 CA LYS L 10922.005 44.825 32.558 1.00 41.00 L C ATOM 901 C LYS L 109 21.909 43.99731.280 1.00 37.67 L C ATOM 902 O LYS L 109 21.642 44.531 30.201 1.0037.06 L O ATOM 903 CB LYS L 109 20.716 44.663 33.367 1.00 42.02 L C ATOM904 CG LYS L 109 19.450 44.860 32.555 1.00 44.84 L C ATOM 905 CD LYS L109 18.219 44.906 33.444 1.00 47.58 L C ATOM 906 CE LYS L 109 18.14846.209 34.230 1.00 49.04 L C ATOM 907 NZ LYS L 109 18.009 47.398 33.3381.00 48.86 L N ATOM 908 N ARG L 110 22.125 42.691 31.409 1.00 33.89 L NATOM 909 CA ARG L 110 22.063 41.786 30.264 1.00 31.44 L C ATOM 910 C ARGL 110 20.696 41.861 29.596 1.00 28.77 L C ATOM 911 O ARG L 110 19.69042.107 30.253 1.00 28.40 L O ATOM 912 CB ARG L 110 22.334 40.346 30.7091.00 29.16 L C ATOM 913 CG ARG L 110 21.206 39.704 31.515 1.00 26.40 L CATOM 914 CD ARG L 110 20.133 39.072 30.617 1.00 23.55 L C ATOM 915 NEARG L 110 19.049 38.500 31.409 1.00 23.99 L N ATOM 916 CZ ARG L 11018.083 39.206 31.993 1.00 26.90 L C ATOM 917 NH1 ARG L 110 18.045 40.52931.871 1.00 25.76 L N ATOM 918 NH2 ARG L 110 17.163 38.592 32.726 1.0023.93 L N ATOM 919 N SER L 111 20.666 41.652 28.287 1.00 27.46 L N ATOM920 CA SER L 111 19.416 41.683 27.545 1.00 26.40 L C ATOM 921 C SER L111 19.173 40.310 26.925 1.00 25.75 L C ATOM 922 O SER L 111 20.11639.578 26.624 1.00 25.72 L O ATOM 923 CB SER L 111 19.484 42.732 26.4421.00 23.78 L C ATOM 924 OG SER L 111 20.407 42.337 25.447 1.00 28.02 L OATOM 925 N CYS L 112 17.906 39.962 26.745 1.00 24.32 L N ATOM 926 CA CYSL 112 17.553 38.682 26.152 1.00 24.98 L C ATOM 927 C CYS L 112 17.02438.891 24.742 1.00 24.93 L C ATOM 928 O CYS L 112 16.341 39.879 24.4701.00 26.51 L O ATOM 929 CB CYS L 112 16.480 37.985 26.980 1.00 23.15 L CATOM 930 SG CYS L 112 16.932 37.554 28.686 1.00 25.67 L S ATOM 931 N ARGL 113 17.341 37.961 23.846 1.00 24.52 L N ATOM 932 CA ARG L 113 16.88438.042 22.463 1.00 23.03 L C ATOM 933 C ARG L 113 16.292 36.709 22.0211.00 22.44 L C ATOM 934 O ARG L 113 16.260 35.749 22.791 1.00 20.23 L OATOM 935 CB ARG L 113 18.038 38.457 21.543 1.00 23.44 L C ATOM 936 CGARG L 113 18.470 39.912 21.739 1.00 25.76 L C ATOM 937 CD ARG L 11319.706 40.286 20.926 1.00 25.39 L C ATOM 938 NE ARG L 113 20.882 39.52521.349 1.00 26.05 L N ATOM 939 CZ ARG L 113 21.361 38.459 20.712 1.0022.82 L C ATOM 940 NH1 ARG L 113 20.775 38.019 19.607 1.00 19.33 L NATOM 941 NH2 ARG L 113 22.421 37.823 21.190 1.00 19.90 L N ATOM 942 NCYS L 114 15.810 36.656 20.783 1.00 21.91 L N ATOM 943 CA CYS L 11415.208 35.439 20.268 1.00 21.36 L C ATOM 944 C CYS L 114 15.653 35.12218.847 1.00 20.52 L C ATOM 945 O CYS L 114 16.153 35.979 18.120 1.0019.97 L O ATOM 946 CB CYS L 114 13.677 35.542 20.296 1.00 20.90 L C ATOM947 SG CYS L 114 12.941 36.040 21.885 1.00 22.52 L S ATOM 948 N HIS L115 15.453 33.868 18.469 1.00 20.76 L N ATOM 949 CA HIS L 115 15.78633.367 17.147 1.00 20.81 L C ATOM 950 C HIS L 115 14.684 33.850 16.1991.00 21.18 L C ATOM 951 O HIS L 115 13.556 34.098 16.627 1.00 21.61 L OATOM 952 CB HIS L 115 15.827 31.832 17.207 1.00 20.46 L C ATOM 953 CGHIS L 115 16.269 31.172 15.938 1.00 19.99 L C ATOM 954 ND1 HIS L 11515.455 31.057 14.832 1.00 19.51 L N ATOM 955 CD2 HIS L 115 17.442 30.58615.602 1.00 18.82 L C ATOM 956 CE1 HIS L 115 16.107 30.432 13.870 1.0017.84 L C ATOM 957 NE2 HIS L 115 17.315 30.134 14.311 1.00 19.44 L NATOM 958 N GLU L 116 15.020 34.012 14.925 1.00 21.79 L N ATOM 959 CA GLUL 116 14.050 34.429 13.924 1.00 21.88 L C ATOM 960 C GLU L 116 12.84533.503 14.053 1.00 20.86 L C ATOM 961 O GLU L 116 13.002 32.306 14.2881.00 20.19 L O ATOM 962 CB GLU L 116 14.655 34.300 12.522 1.00 25.33 L CATOM 963 CG GLU L 116 13.663 34.559 11.391 1.00 32.50 L C ATOM 964 CDGLU L 116 14.201 34.154 10.027 1.00 36.87 L C ATOM 965 OE1 GLU L 11613.412 34.107 9.075 1.00 39.33 L O ATOM 966 OE2 GLU L 116 15.405 33.8909.916 1.00 38.85 L O ATOM 967 N GLY L 117 11.646 34.051 13.900 1.0020.27 L N ATOM 968 CA GLY L 117 10.451 33.236 14.020 1.00 18.99 L C ATOM969 C GLY L 117 9.860 33.299 15.417 1.00 19.27 L C ATOM 970 O GLY L 1178.820 32.694 15.688 1.00 19.43 L O ATOM 971 N TYR L 118 10.543 34.01816.305 1.00 19.01 L N ATOM 972 CA TYR L 118 10.116 34.206 17.689 1.0019.23 L C ATOM 973 C TYR L 118 10.278 35.692 18.018 1.00 20.14 L C ATOM974 O TYR L 118 11.012 36.409 17.344 1.00 19.66 L O ATOM 975 CB TYR L118 10.999 33.417 18.671 1.00 18.12 L C ATOM 976 CG TYR L 118 10.91631.905 18.602 1.00 15.33 L C ATOM 977 CD1 TYR L 118 11.650 31.187 17.6581.00 15.05 L C ATOM 978 CD2 TYR L 118 10.116 31.192 19.499 1.00 13.29 LC ATOM 979 CE1 TYR L 118 11.590 29.791 17.607 1.00 14.73 L C ATOM 980CE2 TYR L 118 10.049 29.803 19.457 1.00 14.27 L C ATOM 981 CZ TYR L 11810.790 29.109 18.507 1.00 15.35 L C ATOM 982 OH TYR L 118 10.736 27.73518.466 1.00 15.58 L O ATOM 983 N SER L 119 9.595 36.150 19.058 1.0021.39 L N ATOM 984 CA SER L 119 9.710 37.538 19.481 1.00 23.14 L C ATOM985 C SER L 119 9.746 37.524 21.002 1.00 21.88 L C ATOM 986 O SER L 1199.189 36.629 21.632 1.00 23.34 L O ATOM 987 CB SER L 119 8.522 38.36418.979 1.00 23.84 L C ATOM 988 OG SER L 119 7.312 37.905 19.556 1.0031.34 L O ATOM 989 N LEU L 120 10.413 38.510 21.585 1.00 23.21 L N ATOM990 CA LEU L 120 10.544 38.606 23.036 1.00 24.38 L C ATOM 991 C LEU L120 9.253 39.096 23.683 1.00 26.18 L C ATOM 992 O LEU L 120 8.667 40.08123.236 1.00 27.69 L O ATOM 993 CB LEU L 120 11.683 39.565 23.389 1.0023.36 L C ATOM 994 CG LEU L 120 12.119 39.619 24.855 1.00 25.06 L C ATOM995 CD1 LEU L 120 12.801 38.311 25.230 1.00 24.68 L C ATOM 996 CD2 LEU L120 13.080 40.789 25.063 1.00 24.21 L C ATOM 997 N LEU L 121 8.81738.410 24.736 1.00 26.79 L N ATOM 998 CA LEU L 121 7.600 38.790 25.4501.00 28.18 L C ATOM 999 C LEU L 121 7.885 39.949 26.402 1.00 29.35 L CATOM 1000 O LEU L 121 9.039 40.320 26.614 1.00 28.95 L O ATOM 1001 CBLEU L 121 7.042 37.595 26.235 1.00 26.70 L C ATOM 1002 CG LEU L 1216.491 36.417 25.418 1.00 27.20 L C ATOM 1003 CD1 LEU L 121 6.025 35.31026.348 1.00 27.89 L C ATOM 1004 CD2 LEU L 121 5.335 36.891 24.554 1.0028.46 L C ATOM 1005 N ALA L 122 6.825 40.512 26.979 1.00 30.71 L N ATOM1006 CA ALA L 122 6.948 41.638 27.903 1.00 30.91 L C ATOM 1007 C ALA L122 7.865 41.379 29.097 1.00 30.79 L C ATOM 1008 O ALA L 122 8.49242.307 29.607 1.00 32.36 L O ATOM 1009 CB ALA L 122 5.566 42.058 28.3971.00 33.12 L C ATOM 1010 N ASP L 123 7.953 40.131 29.550 1.00 28.66 L NATOM 1011 CA ASP L 123 8.811 39.826 30.687 1.00 27.44 L C ATOM 1012 CASP L 123 10.301 40.040 30.405 1.00 27.39 L C ATOM 1013 O ASP L 12311.123 39.955 31.314 1.00 28.38 L O ATOM 1014 CB ASP L 123 8.571 38.39231.189 1.00 27.26 L C ATOM 1015 CG ASP L 123 8.951 37.324 30.168 1.0026.53 L C ATOM 1016 OD1 ASP L 123 9.602 37.634 29.173 1.00 25.66 L OATOM 1017 OD2 ASP L 123 8.595 36.173 30.389 1.00 25.85 L O ATOM 1018 NGLY L 124 10.645 40.318 29.150 1.00 27.75 L N ATOM 1019 CA GLY L 12412.033 40.551 28.789 1.00 27.23 L C ATOM 1020 C GLY L 124 12.937 39.32928.721 1.00 28.17 L C ATOM 1021 O GLY L 124 14.135 39.465 28.460 1.0027.43 L O ATOM 1022 N VAL L 125 12.389 38.137 28.943 1.00 28.24 L N ATOM1023 CA VAL L 125 13.205 36.920 28.899 1.00 27.90 L C ATOM 1024 C VAL L125 12.626 35.779 28.057 1.00 26.61 L C ATOM 1025 O VAL L 125 13.37334.954 27.533 1.00 25.92 L O ATOM 1026 CB VAL L 125 13.476 36.367 30.3261.00 28.91 L C ATOM 1027 CG1 VAL L 125 14.182 37.421 31.173 1.00 29.31 LC ATOM 1028 CG2 VAL L 125 12.173 35.930 30.980 1.00 27.68 L C ATOM 1029N SER L 126 11.304 35.734 27.927 1.00 25.52 L N ATOM 1030 CA SER L 12610.639 34.677 27.175 1.00 23.57 L C ATOM 1031 C SER L 126 10.475 34.98925.696 1.00 23.79 L C ATOM 1032 O SER L 126 10.427 36.157 25.294 1.0021.55 L O ATOM 1033 CB SER L 126 9.266 34.393 27.788 1.00 23.48 L C ATOM1034 OG SER L 126 9.396 34.047 29.157 1.00 24.08 L O ATOM 1035 N CYS L127 10.391 33.932 24.890 1.00 21.77 L N ATOM 1036 CA CYS L 127 10.21934.070 23.451 1.00 22.08 L C ATOM 1037 C CYS L 127 8.966 33.324 23.0201.00 22.86 L C ATOM 1038 O CYS L 127 8.698 32.214 23.482 1.00 23.36 L OATOM 1039 CB CYS L 127 11.431 33.516 22.700 1.00 21.97 L C ATOM 1040 SGCYS L 127 13.006 34.368 23.044 1.00 21.79 L S ATOM 1041 N THR L 1288.197 33.947 22.136 1.00 21.95 L N ATOM 1042 CA THR L 128 6.967 33.35321.645 1.00 21.10 L C ATOM 1043 C THR L 128 7.041 33.249 20.126 1.0020.42 L C ATOM 1044 O THR L 128 7.593 34.126 19.458 1.00 18.28 L O ATOM1045 CB THR L 128 5.735 34.210 22.063 1.00 21.74 L C ATOM 1046 OG1 THR L128 4.530 33.513 21.732 1.00 22.91 L O ATOM 1047 CG2 THR L 128 5.74335.554 21.353 1.00 18.95 L C ATOM 1048 N PRO L 129 6.497 32.162 19.5591.00 21.27 L N ATOM 1049 CA PRO L 129 6.514 31.960 18.107 1.00 22.20 L CATOM 1050 C PRO L 129 5.713 33.026 17.363 1.00 23.45 L C ATOM 1051 O PROL 129 4.621 33.394 17.786 1.00 25.63 L O ATOM 1052 CB PRO L 129 5.89130.572 17.943 1.00 22.20 L C ATOM 1053 CG PRO L 129 6.213 29.888 19.2471.00 21.77 L C ATOM 1054 CD PRO L 129 5.938 30.984 20.243 1.00 20.67 L CATOM 1055 N THR L 130 6.260 33.528 16.262 1.00 23.88 L N ATOM 1056 CATHR L 130 5.556 34.525 15.465 1.00 25.00 L C ATOM 1057 C THR L 130 5.16433.923 14.122 1.00 26.32 L C ATOM 1058 O THR L 130 4.762 34.639 13.2061.00 27.47 L O ATOM 1059 CB THR L 130 6.411 35.774 15.205 1.00 25.51 L CATOM 1060 OG1 THR L 130 7.591 35.404 14.486 1.00 27.07 L O ATOM 1061 CG2THR L 130 6.789 36.443 16.513 1.00 27.60 L C ATOM 1062 N VAL L 131 5.29932.601 14.014 1.00 24.93 L N ATOM 1063 CA VAL L 131 4.942 31.870 12.8071.00 23.51 L C ATOM 1064 C VAL L 131 4.271 30.565 13.218 1.00 24.02 L CATOM 1065 O VAL L 131 4.369 30.139 14.372 1.00 22.94 L O ATOM 1066 CBVAL L 131 6.178 31.541 11.930 1.00 25.15 L C ATOM 1067 CG1 VAL L 1316.844 32.831 11.469 1.00 24.40 L C ATOM 1068 CG2 VAL L 131 7.163 30.67312.705 1.00 23.42 L C ATOM 1069 N GLU L 132 3.589 29.937 12.268 1.0022.59 L N ATOM 1070 CA GLU L 132 2.888 28.690 12.518 1.00 22.16 L C ATOM1071 C GLU L 132 3.840 27.537 12.828 1.00 20.71 L C ATOM 1072 O GLU L132 3.567 26.720 13.711 1.00 20.40 L O ATOM 1073 CB GLU L 132 2.00428.340 11.308 1.00 22.29 L C ATOM 1074 CG GLU L 132 1.352 26.972 11.3901.00 27.79 L C ATOM 1075 CD GLU L 132 0.327 26.730 10.286 1.00 29.81 L CATOM 1076 OE1 GLU L 132 0.498 27.265 9.196 1.00 30.53 L O ATOM 1077 OE2GLU L 132 −0.636 25.985 10.526 1.00 30.39 L O ATOM 1078 N TYR L 1334.955 27.473 12.109 1.00 19.60 L N ATOM 1079 CA TYR L 133 5.930 26.40412.317 1.00 17.97 L C ATOM 1080 C TYR L 133 7.320 26.925 12.654 1.0016.71 L C ATOM 1081 O TYR L 133 8.236 26.860 11.834 1.00 16.11 L O ATOM1082 CB TYR L 133 5.998 25.511 11.077 1.00 17.19 L C ATOM 1083 CG TYR L133 4.737 24.717 10.874 1.00 19.02 L C ATOM 1084 CD1 TYR L 133 4.41223.673 11.735 1.00 16.92 L C ATOM 1085 CD2 TYR L 133 3.833 25.049 9.8621.00 19.13 L C ATOM 1086 CE1 TYR L 133 3.220 22.978 11.602 1.00 18.85 LC ATOM 1087 CE2 TYR L 133 2.632 24.358 9.719 1.00 18.71 L C ATOM 1088 CZTYR L 133 2.335 23.327 10.594 1.00 19.77 L C ATOM 1089 OH TYR L 1331.159 22.640 10.467 1.00 20.62 L O ATOM 1090 N PRO L 134 7.499 27.44013.878 1.00 15.85 L N ATOM 1091 CA PRO L 134 8.804 27.963 14.291 1.0015.14 L C ATOM 1092 C PRO L 134 9.807 26.814 14.412 1.00 15.88 L C ATOM1093 O PRO L 134 9.419 25.677 14.677 1.00 17.59 L O ATOM 1094 CB PRO L134 8.497 28.623 15.630 1.00 13.01 L C ATOM 1095 CG PRO L 134 7.44427.730 16.198 1.00 13.89 L C ATOM 1096 CD PRO L 134 6.543 27.455 15.0021.00 15.08 L C ATOM 1097 N CYS L 135 11.086 27.108 14.206 1.00 15.52 L NATOM 1098 CA CYS L 135 12.125 26.084 14.291 1.00 14.64 L C ATOM 1099 CCYS L 135 12.228 25.562 15.714 1.00 14.59 L C ATOM 1100 O CYS L 13511.874 26.263 16.663 1.00 12.74 L O ATOM 1101 CB CYS L 135 13.486 26.66013.875 1.00 13.94 L C ATOM 1102 SG CYS L 135 14.133 27.949 14.997 1.0016.77 L S ATOM 1103 N GLY L 136 12.709 24.328 15.852 1.00 14.02 L N ATOM1104 CA GLY L 136 12.902 23.737 17.167 1.00 14.41 L C ATOM 1105 C GLY L136 11.682 23.301 17.957 1.00 15.69 L C ATOM 1106 O GLY L 136 11.81022.917 19.119 1.00 16.17 L O ATOM 1107 N LYS L 137 10.501 23.358 17.3521.00 15.50 L N ATOM 1108 CA LYS L 137 9.284 22.935 18.036 1.00 17.12 L CATOM 1109 C LYS L 137 8.701 21.730 17.309 1.00 17.03 L C ATOM 1110 O LYSL 137 8.709 21.669 16.077 1.00 17.59 L O ATOM 1111 CB LYS L 137 8.24824.063 18.058 1.00 16.09 L C ATOM 1112 CG LYS L 137 8.085 24.783 19.3821.00 20.53 L C ATOM 1113 CD LYS L 137 9.354 25.441 19.855 1.00 23.98 L CATOM 1114 CE LYS L 137 9.056 26.486 20.935 1.00 26.98 L C ATOM 1115 NZLYS L 137 8.408 25.912 22.147 1.00 27.12 L N ATOM 1116 N ILE L 138 8.19120.780 18.082 1.00 16.47 L N ATOM 1117 CA ILE L 138 7.598 19.568 17.5361.00 16.51 L C ATOM 1118 C ILE L 138 6.072 19.699 17.623 1.00 17.05 L CATOM 1119 O ILE L 138 5.479 19.442 18.665 1.00 17.09 L O ATOM 1120 CBILE L 138 8.091 18.340 18.332 1.00 16.51 L C ATOM 1121 CG1 ILE L 1389.630 18.329 18.335 1.00 14.34 L C ATOM 1122 CG2 ILE L 138 7.534 17.04817.713 1.00 15.08 L C ATOM 1123 CD1 ILE L 138 10.268 17.188 19.119 1.0012.57 L C ATOM 1124 N PRO L 139 5.421 20.096 16.514 1.00 18.81 L N ATOM1125 CA PRO L 139 3.963 20.284 16.436 1.00 19.59 L C ATOM 1126 C PRO L139 3.016 19.231 17.016 1.00 19.28 L C ATOM 1127 O PRO L 139 2.06519.588 17.708 1.00 20.94 L O ATOM 1128 CB PRO L 139 3.718 20.548 14.9431.00 19.14 L C ATOM 1129 CG PRO L 139 4.902 19.948 14.273 1.00 22.59 L CATOM 1130 CD PRO L 139 6.034 20.304 15.195 1.00 18.46 L C ATOM 1131 NILE L 140 3.249 17.948 16.764 1.00 18.16 L N ATOM 1132 CA ILE L 1402.334 16.952 17.317 1.00 19.99 L C ATOM 1133 C ILE L 140 2.398 16.84318.844 1.00 21.32 L C ATOM 1134 O ILE L 140 1.550 16.194 19.454 1.0021.50 L O ATOM 1135 CB ILE L 140 2.549 15.544 16.711 1.00 20.09 L C ATOM1136 CG1 ILE L 140 3.953 15.034 17.030 1.00 18.72 L C ATOM 1137 CG2 ILEL 140 2.294 15.586 15.197 1.00 21.80 L C ATOM 1138 CD1 ILE L 140 4.17813.596 16.611 1.00 20.33 L C ATOM 1139 N LEU L 141 3.397 17.475 19.4581.00 21.36 L N ATOM 1140 CA LEU L 141 3.531 17.458 20.912 1.00 23.29 L CATOM 1141 C LEU L 141 3.115 18.806 21.505 1.00 25.19 L C ATOM 1142 O LEUL 141 2.965 18.942 22.716 1.00 25.84 L O ATOM 1143 CB LEU L 141 4.97517.144 21.315 1.00 21.25 L C ATOM 1144 CG LEU L 141 5.601 15.886 20.7051.00 21.10 L C ATOM 1145 CD1 LEU L 141 6.998 15.706 21.268 1.00 19.02 LC ATOM 1146 CD2 LEU L 141 4.732 14.665 20.998 1.00 19.82 L C ATOM 1147 NGLU L 142 2.936 19.804 20.648 1.00 29.07 L N ATOM 1148 CA GLU L 1422.534 21.131 21.093 1.00 32.74 L C ATOM 1149 C GLU L 142 1.011 21.22321.174 1.00 35.09 L C ATOM 1150 O GLU L 142 0.514 21.605 22.226 1.0037.74 L O ATOM 1151 CB GLU L 142 3.067 22.194 20.130 1.00 32.55 L C ATOM1152 CG GLU L 142 4.577 22.381 20.166 1.00 35.63 L C ATOM 1153 CD GLU L142 5.062 23.007 21.462 1.00 37.38 L C ATOM 1154 OE1 GLU L 142 4.49424.028 21.871 1.00 39.09 L O ATOM 1155 OE2 GLU L 142 6.008 22.486 22.0531.00 36.36 L O ATOM 1156 OT GLU L 142 0.349 20.913 20.180 1.00 36.04 L OATOM 1157 N ILE H 16 21.992 3.783 14.153 1.00 14.10 H N ATOM 1158 CA ILEH 16 21.860 4.032 15.614 1.00 13.89 H C ATOM 1159 C ILE H 16 21.8752.706 16.373 1.00 14.85 H C ATOM 1160 O ILE H 16 21.043 1.834 16.1321.00 14.89 H O ATOM 1161 CB ILE H 16 20.534 4.767 15.944 1.00 13.63 H CATOM 1162 CG1 ILE H 16 20.451 6.095 15.183 1.00 12.69 H C ATOM 1163 CG2ILE H 16 20.436 4.989 17.450 1.00 11.22 H C ATOM 1164 CD1 ILE H 1621.567 7.092 15.493 1.00 10.60 H C ATOM 1165 N VAL H 17 22.830 2.56417.285 1.00 16.19 H N ATOM 1166 CA VAL H 17 22.967 1.358 18.092 1.0016.46 H C ATOM 1167 C VAL H 17 22.445 1.593 19.504 1.00 15.78 H C ATOM1168 O VAL H 17 22.861 2.536 20.178 1.00 14.50 H O ATOM 1169 CB VAL H 1724.451 0.918 18.195 1.00 17.79 H C ATOM 1170 CG1 VAL H 17 24.581 −0.25919.145 1.00 19.06 H C ATOM 1171 CG2 VAL H 17 24.977 0.529 16.826 1.0019.20 H C ATOM 1172 N GLY H 18 21.532 0.735 19.950 1.00 15.38 H N ATOM1173 CA GLY H 18 20.990 0.876 21.292 1.00 13.01 H C ATOM 1174 C GLY H 1819.982 1.998 21.472 1.00 12.80 H C ATOM 1175 O GLY H 18 19.768 2.46822.583 1.00 11.44 H O ATOM 1176 N GLY H 19 19.365 2.436 20.384 1.0011.70 H N ATOM 1177 CA GLY H 19 18.368 3.487 20.483 1.00 13.29 H C ATOM1178 C GLY H 19 16.964 2.926 20.333 1.00 13.92 H C ATOM 1179 O GLY H 1916.731 1.736 20.540 1.00 13.45 H O ATOM 1180 N LYS H 20 16.016 3.78319.977 1.00 15.81 H N ATOM 1181 CA LYS H 20 14.644 3.341 19.788 1.0017.79 H C ATOM 1182 C LYS H 20 14.064 4.033 18.567 1.00 16.64 H C ATOM1183 O LYS H 20 14.683 4.935 18.009 1.00 13.94 H O ATOM 1184 CB LYS H 2013.794 3.668 21.024 1.00 19.44 H C ATOM 1185 CG LYS H 20 14.312 3.04322.317 1.00 26.17 H C ATOM 1186 CD LYS H 20 13.307 3.186 23.450 1.0029.52 H C ATOM 1187 CE LYS H 20 13.918 2.824 24.806 1.00 32.88 H C ATOM1188 NZ LYS H 20 14.426 1.423 24.867 1.00 33.23 H N ATOM 1189 N VAL H 2112.881 3.601 18.148 1.00 13.39 H N ATOM 1190 CA VAL H 21 12.228 4.21317.007 1.00 14.10 H C ATOM 1191 C VAL H 21 11.729 5.610 17.393 1.0015.28 H C ATOM 1192 O VAL H 21 11.136 5.796 18.459 1.00 15.43 H O ATOM1193 CB VAL H 21 11.022 3.356 16.530 1.00 14.85 H C ATOM 1194 CG1 VAL H21 10.233 4.104 15.446 1.00 15.73 H C ATOM 1195 CG2 VAL H 21 11.5172.018 15.982 1.00 13.11 H C ATOM 1196 N CYS H 22 11.992 6.595 16.5421.00 14.61 H N ATOM 1197 CA CYS H 22 11.518 7.944 16.805 1.00 15.34 H CATOM 1198 C CYS H 22 10.063 7.948 16.362 1.00 15.49 H C ATOM 1199 O CYSH 22 9.779 7.785 15.176 1.00 16.18 H O ATOM 1200 CB CYS H 22 12.2798.984 15.976 1.00 13.94 H C ATOM 1201 SG CYS H 22 11.768 10.666 16.4381.00 14.65 H S ATOM 1202 N PRO H 23 9.120 8.127 17.301 1.00 16.39 H NATOM 1203 CA PRO H 23 7.710 8.134 16.898 1.00 16.45 H C ATOM 1204 C PROH 23 7.491 9.096 15.733 1.00 16.91 H C ATOM 1205 O PRO H 23 7.995 10.22015.746 1.00 17.56 H O ATOM 1206 CB PRO H 23 6.993 8.577 18.171 1.0016.38 H C ATOM 1207 CG PRO H 23 7.863 7.993 19.250 1.00 16.66 H C ATOM1208 CD PRO H 23 9.251 8.348 18.753 1.00 15.94 H C ATOM 1209 N LYS H 246.746 8.647 14.730 1.00 16.37 H N ATOM 1210 CA LYS H 24 6.464 9.45613.549 1.00 16.46 H C ATOM 1211 C LYS H 24 6.117 10.895 13.915 1.0015.64 H C ATOM 1212 O LYS H 24 5.211 11.145 14.707 1.00 17.81 H O ATOM1213 CB LYS H 24 5.314 8.836 12.757 1.00 17.93 H C ATOM 1214 CG LYS H 245.122 9.431 11.369 1.00 19.08 H C ATOM 1215 CD LYS H 24 3.979 8.75010.648 1.00 19.14 H C ATOM 1216 CE LYS H 24 4.144 8.839 9.143 1.00 23.91H C ATOM 1217 NZ LYS H 24 4.196 10.230 8.631 1.00 20.21 H N ATOM 1218 NGLY H 25 6.845 11.842 13.340 1.00 14.95 H N ATOM 1219 CA GLY H 25 6.58613.239 13.638 1.00 14.04 H C ATOM 1220 C GLY H 25 7.403 13.847 14.7691.00 13.80 H C ATOM 1221 O GLY H 25 7.427 15.068 14.909 1.00 13.20 H OATOM 1222 N GLU H 26 8.076 13.026 15.573 1.00 13.01 H N ATOM 1223 CA GLUH 26 8.874 13.560 16.683 1.00 15.70 H C ATOM 1224 C GLU H 26 10.33113.897 16.348 1.00 15.14 H C ATOM 1225 O GLU H 26 11.078 14.380 17.1961.00 15.40 H O ATOM 1226 CB GLU H 26 8.789 12.625 17.898 1.00 15.76 H CATOM 1227 CG GLU H 26 7.483 12.816 18.668 1.00 19.10 H C ATOM 1228 CDGLU H 26 7.346 11.908 19.874 1.00 21.34 H C ATOM 1229 OE1 GLU H 26 8.32211.730 20.591 1.00 22.66 H O ATOM 1230 OE2 GLU H 26 6.249 11.395 20.0971.00 22.32 H O ATOM 1231 N CYS H 27 10.716 13.641 15.103 1.00 15.31 H NATOM 1232 CA CYS H 27 12.048 13.958 14.582 1.00 14.35 H C ATOM 1233 CCYS H 27 11.749 14.611 13.217 1.00 14.44 H C ATOM 1234 O CYS H 27 12.25614.170 12.188 1.00 15.00 H O ATOM 1235 CB CYS H 27 12.873 12.663 14.4041.00 16.45 H C ATOM 1236 SG CYS H 27 13.342 11.868 15.982 1.00 16.62 H SATOM 1237 N PRO H 28 10.935 15.693 13.204 1.00 12.78 H N ATOM 1238 CAPRO H 28 10.550 16.393 11.972 1.00 12.72 H C ATOM 1239 C PRO H 28 11.59617.135 11.142 1.00 13.51 H C ATOM 1240 O PRO H 28 11.334 17.470 9.9891.00 14.79 H O ATOM 1241 CB PRO H 28 9.414 17.300 12.443 1.00 10.56 H CATOM 1242 CG PRO H 28 9.872 17.708 13.785 1.00 12.39 H C ATOM 1243 CDPRO H 28 10.409 16.411 14.382 1.00 13.71 H C ATOM 1244 N TRP H 29 12.76317.403 11.715 1.00 13.66 H N ATOM 1245 CA TRP H 29 13.837 18.072 10.9811.00 12.45 H C ATOM 1246 C TRP H 29 14.801 17.058 10.344 1.00 13.04 H CATOM 1247 O TRP H 29 15.741 17.447 9.651 1.00 12.14 H O ATOM 1248 CB TRPH 29 14.622 19.019 11.905 1.00 10.27 H C ATOM 1249 CG TRP H 29 14.71918.544 13.333 1.00 10.51 H C ATOM 1250 CD1 TRP H 29 15.510 17.540 13.8181.00 9.50 H C ATOM 1251 CD2 TRP H 29 13.935 19.009 14.441 1.00 9.92 H CATOM 1252 NE1 TRP H 29 15.261 17.347 15.159 1.00 9.49 H N ATOM 1253 CE2TRP H 29 14.299 18.235 15.566 1.00 9.72 H C ATOM 1254 CE3 TRP H 2912.961 20.004 14.590 1.00 8.87 H C ATOM 1255 CZ2 TRP H 29 13.717 18.42416.824 1.00 9.39 H C ATOM 1256 CZ3 TRP H 29 12.381 20.193 15.842 1.009.88 H C ATOM 1257 CH2 TRP H 29 12.763 19.404 16.944 1.00 9.90 H C ATOM1258 N GLN H 30 14.566 15.765 10.573 1.00 12.37 H N ATOM 1259 CA GLN H30 15.427 14.723 10.011 1.00 11.48 H C ATOM 1260 C GLN H 30 15.25314.653 8.496 1.00 11.76 H C ATOM 1261 O GLN H 30 14.128 14.696 7.9871.00 10.36 H O ATOM 1262 CB GLN H 30 15.090 13.363 10.622 1.00 12.28 H CATOM 1263 CG GLN H 30 15.832 12.180 9.982 1.00 13.59 H C ATOM 1264 CDGLN H 30 17.291 12.090 10.401 1.00 11.47 H C ATOM 1265 OE1 GLN H 3018.171 11.810 9.587 1.00 15.48 H O ATOM 1266 NE2 GLN H 30 17.548 12.30611.675 1.00 9.74 H N ATOM 1267 N VAL H 31 16.372 14.542 7.785 1.00 10.70H N ATOM 1268 CA VAL H 31 16.369 14.468 6.327 1.00 7.92 H C ATOM 1269 CVAL H 31 16.999 13.155 5.865 1.00 9.83 H C ATOM 1270 O VAL H 31 17.92212.641 6.501 1.00 12.57 H O ATOM 1271 CB VAL H 31 17.194 15.635 5.6981.00 11.09 H C ATOM 1272 CG1 VAL H 31 17.177 15.534 4.167 1.00 9.42 H CATOM 1273 CG2 VAL H 31 16.641 16.996 6.142 1.00 7.29 H C ATOM 1274 N LEUH 32 16.481 12.600 4.773 1.00 10.90 H N ATOM 1275 CA LEU H 32 17.03411.384 4.193 1.00 10.82 H C ATOM 1276 C LEU H 32 17.618 11.785 2.8471.00 12.58 H C ATOM 1277 O LEU H 32 16.902 12.294 1.984 1.00 13.53 H OATOM 1278 CB LEU H 32 15.951 10.330 3.967 1.00 10.99 H C ATOM 1279 CGLEU H 32 16.394 9.157 3.082 1.00 12.15 H C ATOM 1280 CD1 LEU H 32 17.4968.366 3.774 1.00 10.81 H C ATOM 1281 CD2 LEU H 32 15.200 8.251 2.7961.00 12.95 H C ATOM 1282 N LEU H 33 18.916 11.575 2.669 1.00 11.95 H NATOM 1283 CA LEU H 33 19.566 11.921 1.411 1.00 13.59 H C ATOM 1284 C LEUH 33 19.777 10.668 0.585 1.00 14.19 H C ATOM 1285 O LEU H 33 20.2529.649 1.090 1.00 13.59 H O ATOM 1286 CB LEU H 33 20.915 12.611 1.6631.00 13.43 H C ATOM 1287 CG LEU H 33 20.843 13.953 2.401 1.00 13.16 H CATOM 1288 CD1 LEU H 33 22.246 14.429 2.718 1.00 11.72 H C ATOM 1289 CD2LEU H 33 20.103 14.981 1.546 1.00 14.08 H C ATOM 1290 N LEU H 34 19.42310.757 −0.691 1.00 16.19 H N ATOM 1291 CA LEU H 34 19.553 9.636 −1.6111.00 17.59 H C ATOM 1292 C LEU H 34 20.384 10.026 −2.826 1.00 18.00 H CATOM 1293 O LEU H 34 20.372 11.177 −3.261 1.00 18.90 H O ATOM 1294 CBLEU H 34 18.165 9.184 −2.086 1.00 19.63 H C ATOM 1295 CG LEU H 34 17.0928.859 −1.033 1.00 21.00 H C ATOM 1296 CD1 LEU H 34 15.741 8.708 −1.7121.00 22.40 H C ATOM 1297 CD2 LEU H 34 17.457 7.595 −0.288 1.00 21.37 H CATOM 1298 N VAL H 35 21.126 9.066 −3.357 1.00 19.10 H N ATOM 1299 CA VALH 35 21.915 9.294 −4.553 1.00 20.91 H C ATOM 1300 C VAL H 35 21.4848.174 −5.494 1.00 21.66 H C ATOM 1301 O VAL H 35 21.512 7.004 −5.1241.00 22.02 H O ATOM 1302 CB VAL H 35 23.438 9.229 −4.275 1.00 21.22 H CATOM 1303 CG1 VAL H 35 23.846 7.837 −3.828 1.00 23.40 H C ATOM 1304 CG2VAL H 35 24.201 9.641 −5.516 1.00 23.57 H C ATOM 1305 N ASN H 37 21.0498.539 −6.694 1.00 22.76 H N ATOM 1306 CA ASN H 37 20.575 7.557 −7.6681.00 24.27 H C ATOM 1307 C ASN H 37 19.473 6.695 −7.049 1.00 24.89 H CATOM 1308 O ASN H 37 19.385 5.502 −7.333 1.00 25.83 H O ATOM 1309 CB ASNH 37 21.721 6.650 −8.130 1.00 25.18 H C ATOM 1310 CG ASN H 37 22.9047.428 −8.674 1.00 27.92 H C ATOM 1311 OD1 ASN H 37 22.757 8.269 −9.5631.00 26.24 H O ATOM 1312 ND2 ASN H 37 24.090 7.144 −8.142 1.00 29.79 H NATOM 1313 N GLY H 38 18.645 7.300 −6.198 1.00 25.00 H N ATOM 1314 CA GLYH 38 17.568 6.575 −5.545 1.00 23.40 H C ATOM 1315 C GLY H 38 17.9775.678 −4.386 1.00 23.72 H C ATOM 1316 O GLY H 38 17.126 5.033 −3.7771.00 25.41 H O ATOM 1317 N ALA H 39 19.268 5.630 −4.070 1.00 22.78 H NATOM 1318 CA ALA H 39 19.757 4.791 −2.981 1.00 22.39 H C ATOM 1319 C ALAH 39 20.050 5.607 −1.724 1.00 22.79 H C ATOM 1320 O ALA H 39 20.4506.767 −1.807 1.00 23.53 H O ATOM 1321 CB ALA H 39 21.014 4.056 −3.4191.00 20.94 H C ATOM 1322 N GLN H 40 19.848 4.993 −0.562 1.00 22.25 H NATOM 1323 CA GLN H 40 20.098 5.658 0.714 1.00 22.90 H C ATOM 1324 C GLNH 40 21.574 6.042 0.824 1.00 22.41 H C ATOM 1325 O GLN H 40 22.456 5.1920.716 1.00 22.51 H O ATOM 1326 CB GLN H 40 19.720 4.730 1.871 1.00 22.59H C ATOM 1327 CG GLN H 40 19.763 5.385 3.247 1.00 25.18 H C ATOM 1328 CDGLN H 40 19.409 4.415 4.363 1.00 26.21 H C ATOM 1329 OE1 GLN H 40 18.4303.676 4.270 1.00 26.38 H O ATOM 1330 NE2 GLN H 40 20.198 4.421 5.4301.00 26.47 H N ATOM 1331 N LEU H 41 21.837 7.324 1.052 1.00 21.11 H NATOM 1332 CA LEU H 41 23.206 7.816 1.164 1.00 19.35 H C ATOM 1333 C LEUH 41 23.585 8.285 2.570 1.00 18.35 H C ATOM 1334 O LEU H 41 24.552 7.8003.152 1.00 18.12 H O ATOM 1335 CB LEU H 41 23.419 8.978 0.184 1.00 19.30H C ATOM 1336 CG LEU H 41 24.745 9.744 0.271 1.00 17.33 H C ATOM 1337CD1 LEU H 41 25.890 8.880 −0.246 1.00 14.99 H C ATOM 1338 CD2 LEU H 4124.641 11.016 −0.540 1.00 16.13 H C ATOM 1339 N CYS H 42 22.816 9.2263.110 1.00 16.56 H N ATOM 1340 CA CYS H 42 23.108 9.796 4.421 1.00 15.14H C ATOM 1341 C CYS H 42 21.907 10.492 5.033 1.00 13.30 H C ATOM 1342 OCYS H 42 20.851 10.595 4.418 1.00 12.64 H O ATOM 1343 CB CYS H 42 24.22610.844 4.291 1.00 15.11 H C ATOM 1344 SG CYS H 42 25.929 10.216 4.3421.00 18.96 H S ATOM 1345 N GLY H 43 22.101 10.988 6.251 1.00 11.79 H NATOM 1346 CA GLY H 43 21.064 11.728 6.932 1.00 9.99 H C ATOM 1347 C GLYH 43 21.362 13.209 6.753 1.00 10.90 H C ATOM 1348 O GLY H 43 22.36213.580 6.138 1.00 12.00 H O ATOM 1349 N GLY H 44 20.491 14.058 7.2811.00 11.43 H N ATOM 1350 CA GLY H 44 20.690 15.493 7.183 1.00 9.27 H CATOM 1351 C GLY H 44 19.747 16.195 8.143 1.00 9.66 H C ATOM 1352 O GLY H44 18.884 15.553 8.741 1.00 8.35 H O ATOM 1353 N THR H 45 19.908 17.5078.293 1.00 10.40 H N ATOM 1354 CA THR H 45 19.062 18.286 9.186 1.0010.32 H C ATOM 1355 C THR H 45 18.500 19.512 8.470 1.00 12.51 H C ATOM1356 O THR H 45 19.247 20.315 7.914 1.00 12.61 H O ATOM 1357 CB THR H 4519.856 18.781 10.420 1.00 11.05 H C ATOM 1358 OG1 THR H 45 20.468 17.66711.084 1.00 11.48 H O ATOM 1359 CG2 THR H 45 18.934 19.491 11.399 1.009.59 H C ATOM 1360 N LEU H 46 17.185 19.662 8.475 1.00 12.48 H N ATOM1361 CA LEU H 46 16.572 20.824 7.840 1.00 12.20 H C ATOM 1362 C LEU H 4616.689 21.980 8.829 1.00 12.78 H C ATOM 1363 O LEU H 46 16.377 21.81810.006 1.00 12.83 H O ATOM 1364 CB LEU H 46 15.090 20.553 7.558 1.0014.68 H C ATOM 1365 CG LEU H 46 14.273 21.611 6.805 1.00 13.62 H C ATOM1366 CD1 LEU H 46 14.639 21.570 5.321 1.00 12.45 H C ATOM 1367 CD2 LEU H46 12.783 21.326 6.973 1.00 12.25 H C ATOM 1368 N ILE H 47 17.163 23.1358.377 1.00 12.00 H N ATOM 1369 CA ILE H 47 17.252 24.288 9.275 1.0013.26 H C ATOM 1370 C ILE H 47 16.475 25.470 8.686 1.00 15.67 H C ATOM1371 O ILE H 47 16.356 26.523 9.312 1.00 17.65 H O ATOM 1372 CB ILE H 4718.727 24.714 9.552 1.00 11.94 H C ATOM 1373 CG1 ILE H 47 19.427 25.0988.249 1.00 12.91 H C ATOM 1374 CG2 ILE H 47 19.476 23.575 10.248 1.0010.11 H C ATOM 1375 CD1 ILE H 47 20.815 25.683 8.455 1.00 13.22 H C ATOM1376 N ASN H 48 15.944 25.264 7.481 1.00 17.72 H N ATOM 1377 CA ASN H 4815.158 26.245 6.738 1.00 21.07 H C ATOM 1378 C ASN H 48 14.312 25.4855.728 1.00 20.14 H C ATOM 1379 O ASN H 48 14.506 24.288 5.536 1.00 20.62H O ATOM 1380 CB ASN H 48 16.071 27.199 5.965 1.00 27.12 H C ATOM 1381CG ASN H 48 16.437 28.416 6.759 1.00 32.69 H C ATOM 1382 OD1 ASN H 4815.566 29.193 7.156 1.00 37.95 H O ATOM 1383 ND2 ASN H 48 17.729 28.6006.998 1.00 33.59 H N ATOM 1384 N THR H 49 13.387 26.176 5.069 1.00 18.81H N ATOM 1385 CA THR H 49 12.562 25.521 4.055 1.00 19.09 H C ATOM 1386 CTHR H 49 13.421 25.187 2.838 1.00 18.19 H C ATOM 1387 O THR H 49 13.06524.315 2.044 1.00 19.04 H O ATOM 1388 CB THR H 49 11.400 26.419 3.5701.00 16.92 H C ATOM 1389 OG1 THR H 49 11.932 27.615 2.989 1.00 18.22 H OATOM 1390 CG2 THR H 49 10.485 26.780 4.716 1.00 17.02 H C ATOM 1391 NILE H 50 14.559 25.871 2.707 1.00 18.59 H N ATOM 1392 CA ILE H 50 15.46925.674 1.576 1.00 18.42 H C ATOM 1393 C ILE H 50 16.841 25.067 1.9071.00 18.14 H C ATOM 1394 O ILE H 50 17.499 24.507 1.025 1.00 17.04 H OATOM 1395 CB ILE H 50 15.694 27.030 0.841 1.00 22.10 H C ATOM 1396 CG1ILE H 50 14.481 27.357 −0.030 1.00 21.65 H C ATOM 1397 CG2 ILE H 5016.953 26.987 −0.022 1.00 23.17 H C ATOM 1398 CD1 ILE H 50 14.338 26.454−1.235 1.00 23.27 H C ATOM 1399 N TRP H 51 17.274 25.160 3.161 1.0016.05 H N ATOM 1400 CA TRP H 51 18.592 24.655 3.528 1.00 15.56 H C ATOM1401 C TRP H 51 18.659 23.436 4.438 1.00 15.82 H C ATOM 1402 O TRP H 5117.932 23.321 5.424 1.00 16.64 H O ATOM 1403 CB TRP H 51 19.423 25.7754.149 1.00 16.33 H C ATOM 1404 CG TRP H 51 19.593 26.967 3.254 1.0015.89 H C ATOM 1405 CD1 TRP H 51 18.847 28.111 3.261 1.00 15.94 H C ATOM1406 CD2 TRP H 51 20.576 27.134 2.224 1.00 15.03 H C ATOM 1407 NE1 TRP H51 19.306 28.982 2.302 1.00 16.22 H N ATOM 1408 CE2 TRP H 51 20.36728.409 1.651 1.00 16.38 H C ATOM 1409 CE3 TRP H 51 21.615 26.330 1.7301.00 16.52 H C ATOM 1410 CZ2 TRP H 51 21.163 28.904 0.606 1.00 16.04 H CATOM 1411 CZ3 TRP H 51 22.405 26.822 0.690 1.00 16.73 H C ATOM 1412 CH2TRP H 51 22.173 28.100 0.142 1.00 16.02 H C ATOM 1413 N VAL H 52 19.57122.536 4.091 1.00 14.41 H N ATOM 1414 CA VAL H 52 19.794 21.306 4.8311.00 12.34 H C ATOM 1415 C VAL H 52 21.270 21.211 5.218 1.00 11.65 H CATOM 1416 O VAL H 52 22.136 21.461 4.391 1.00 9.66 H O ATOM 1417 CB VALH 52 19.440 20.073 3.957 1.00 11.76 H C ATOM 1418 CG1 VAL H 52 19.90918.800 4.632 1.00 8.59 H C ATOM 1419 CG2 VAL H 52 17.935 20.022 3.7001.00 12.24 H C ATOM 1420 N VAL H 53 21.549 20.869 6.474 1.00 11.58 H NATOM 1421 CA VAL H 53 22.925 20.706 6.944 1.00 11.42 H C ATOM 1422 C VALH 53 23.198 19.206 7.023 1.00 11.69 H C ATOM 1423 O VAL H 53 22.43118.470 7.629 1.00 12.13 H O ATOM 1424 CB VAL H 53 23.141 21.326 8.3571.00 11.61 H C ATOM 1425 CG1 VAL H 53 24.522 20.923 8.910 1.00 6.99 H CATOM 1426 CG2 VAL H 53 23.037 22.850 8.284 1.00 9.62 H C ATOM 1427 N SERH 54 24.280 18.757 6.397 1.00 11.72 H N ATOM 1428 CA SER H 54 24.64217.343 6.414 1.00 10.64 H C ATOM 1429 C SER H 54 26.150 17.233 6.6511.00 11.91 H C ATOM 1430 O SER H 54 26.770 18.184 7.134 1.00 12.10 H OATOM 1431 CB SER H 54 24.256 16.687 5.082 1.00 10.42 H C ATOM 1432 OGSER H 54 24.369 15.274 5.154 1.00 11.65 H O ATOM 1433 N ALA H 55 26.74016.085 6.321 1.00 12.45 H N ATOM 1434 CA ALA H 55 28.178 15.888 6.5071.00 12.19 H C ATOM 1435 C ALA H 55 28.911 15.910 5.166 1.00 12.89 H CATOM 1436 O ALA H 55 28.422 15.377 4.169 1.00 12.34 H O ATOM 1437 CB ALAH 55 28.440 14.565 7.219 1.00 10.54 H C ATOM 1438 N ALA H 56 30.08716.528 5.146 1.00 11.36 H N ATOM 1439 CA ALA H 56 30.880 16.606 3.9251.00 12.72 H C ATOM 1440 C ALA H 56 31.315 15.244 3.387 1.00 13.03 H CATOM 1441 O ALA H 56 31.283 15.021 2.172 1.00 13.79 H O ATOM 1442 CB ALAH 56 32.122 17.481 4.156 1.00 12.20 H C ATOM 1443 N HIS H 57 31.72014.327 4.266 1.00 12.47 H N ATOM 1444 CA HIS H 57 32.187 13.025 3.7911.00 14.60 H C ATOM 1445 C HIS H 57 31.136 12.203 3.039 1.00 16.39 H CATOM 1446 O HIS H 57 31.470 11.252 2.332 1.00 16.35 H O ATOM 1447 CB HISH 57 32.798 12.200 4.937 1.00 13.36 H C ATOM 1448 CG HIS H 57 31.80711.425 5.749 1.00 11.86 H C ATOM 1449 ND1 HIS H 57 31.362 11.849 6.9831.00 8.73 H N ATOM 1450 CD2 HIS H 57 31.219 10.222 5.530 1.00 9.58 H CATOM 1451 CE1 HIS H 57 30.547 10.941 7.491 1.00 9.27 H C ATOM 1452 NE2HIS H 57 30.443 9.945 6.630 1.00 9.58 H N ATOM 1453 N CYS H 58 29.86912.581 3.175 1.00 16.13 H N ATOM 1454 CA CYS H 58 28.789 11.887 2.4851.00 16.63 H C ATOM 1455 C CYS H 58 28.880 12.061 0.967 1.00 15.55 H CATOM 1456 O CYS H 58 28.248 11.329 0.208 1.00 14.79 H O ATOM 1457 CB CYSH 58 27.443 12.426 2.979 1.00 17.08 H C ATOM 1458 SG CYS H 58 27.02311.898 4.670 1.00 18.19 H S ATOM 1459 N PHE H 59 29.675 13.030 0.5321.00 15.81 H N ATOM 1460 CA PHE H 59 29.826 13.327 −0.883 1.00 14.61 H CATOM 1461 C PHE H 59 31.191 12.959 −1.475 1.00 14.54 H C ATOM 1462 O PHEH 59 31.504 13.349 −2.602 1.00 13.82 H O ATOM 1463 CB PHE H 59 29.51714.816 −1.094 1.00 14.40 H C ATOM 1464 CG PHE H 59 28.188 15.231 −0.5171.00 15.03 H C ATOM 1465 CD1 PHE H 59 27.008 14.984 −1.210 1.00 14.65 HC ATOM 1466 CD2 PHE H 59 28.109 15.765 0.770 1.00 14.34 H C ATOM 1467CE1 PHE H 59 25.768 15.252 −0.629 1.00 15.30 H C ATOM 1468 CE2 PHE H 5926.875 16.033 1.358 1.00 14.77 H C ATOM 1469 CZ PHE H 59 25.703 15.7740.657 1.00 16.63 H C ATOM 1470 N ASP H 60 31.986 12.195 −0.727 1.0014.66 H N ATOM 1471 CA ASP H 60 33.313 11.761 −1.179 1.00 16.60 H C ATOM1472 C ASP H 60 33.310 10.997 −2.509 1.00 18.45 H C ATOM 1473 O ASP H 6034.172 11.216 −3.358 1.00 17.09 H O ATOM 1474 CB ASP H 60 33.979 10.872−0.117 1.00 15.71 H C ATOM 1475 CG ASP H 60 34.633 11.668 0.998 1.0015.52 H C ATOM 1476 OD1 ASP H 60 34.520 12.897 1.005 1.00 13.68 H O ATOM1477 OD2 ASP H 60 35.262 11.049 1.855 1.00 15.21 H O ATOM 1478 N LYS H60A 32.357 10.089 −2.687 1.00 21.04 H N ATOM 1479 CA LYS H 60A 32.3039.306 −3.918 1.00 23.97 H C ATOM 1480 C LYS H 60A 31.110 9.568 −4.8301.00 24.27 H C ATOM 1481 O LYS H 60A 30.675 8.678 −5.558 1.00 24.87 H OATOM 1482 CB LYS H 60A 32.372 7.813 −3.599 1.00 26.20 H C ATOM 1483 CGLYS H 60A 33.775 7.323 −3.279 1.00 32.13 H C ATOM 1484 CD LYS H 60A34.039 7.276 −1.794 1.00 35.71 H C ATOM 1485 CE LYS H 60A 33.231 6.169−1.128 1.00 38.10 H C ATOM 1486 NZ LYS H 60A 33.565 6.052 0.323 1.0042.45 H N ATOM 1487 N ILE H 60B 30.583 10.785 −4.796 1.00 25.56 H N ATOM1488 CA ILE H 60B 29.454 11.132 −5.642 1.00 25.53 H C ATOM 1489 C ILE H60B 29.979 11.394 −7.049 1.00 28.48 H C ATOM 1490 O ILE H 60B 30.91912.168 −7.232 1.00 28.70 H O ATOM 1491 CB ILE H 60B 28.736 12.409 −5.1431.00 24.23 H C ATOM 1492 CG1 ILE H 60B 28.147 12.180 −3.746 1.00 22.79 HC ATOM 1493 CG2 ILE H 60B 27.647 12.807 −6.132 1.00 24.21 H C ATOM 1494CD1 ILE H 60B 27.036 11.148 −3.688 1.00 19.86 H C ATOM 1495 N LYS H 60C29.378 10.734 −8.034 1.00 29.76 H N ATOM 1496 CA LYS H 60C 29.764 10.902−9.430 1.00 31.95 H C ATOM 1497 C LYS H 60C 28.665 11.665 −10.169 1.0031.45 H C ATOM 1498 O LYS H 60C 28.942 12.513 −11.015 1.00 32.26 H OATOM 1499 CB LYS H 60C 29.974 9.536 −10.091 1.00 35.12 H C ATOM 1500 CGLYS H 60C 31.059 8.679 −9.440 1.00 38.59 H C ATOM 1501 CD LYS H 60C32.462 9.191 −9.753 1.00 41.77 H C ATOM 1502 CE LYS H 60C 33.034 8.561−11.024 1.00 43.81 H C ATOM 1503 NZ LYS H 60C 32.241 8.847 −12.257 1.0046.15 H N ATOM 1504 N ASN H 60D 27.415 11.360 −9.834 1.00 30.75 H N ATOM1505 CA ASN H 60D 26.272 12.005 −10.464 1.00 29.53 H C ATOM 1506 C ASN H60D 25.675 13.073 −9.549 1.00 28.25 H C ATOM 1507 O ASN H 60D 24.67812.833 −8.858 1.00 26.07 H O ATOM 1508 CB ASN H 60D 25.203 10.963−10.803 1.00 32.77 H C ATOM 1509 CG ASN H 60D 25.726 9.853 −11.700 1.0035.73 H C ATOM 1510 OD1 ASN H 60D 26.355 10.111 −12.727 1.00 37.75 H OATOM 1511 ND2 ASN H 60D 25.454 8.609 −11.320 1.00 37.39 H N ATOM 1512 NTRP H 61 26.279 14.256 −9.567 1.00 25.37 H N ATOM 1513 CA TRP H 6125.834 15.365 −8.734 1.00 25.31 H C ATOM 1514 C TRP H 61 24.422 15.863−9.016 1.00 26.09 H C ATOM 1515 O TRP H 61 23.849 16.582 −8.203 1.0025.00 H O ATOM 1516 CB TRP H 61 26.822 16.532 −8.839 1.00 24.50 H C ATOM1517 CG TRP H 61 28.179 16.178 −8.321 1.00 21.92 H C ATOM 1518 CD1 TRP H61 29.211 15.634 −9.027 1.00 21.98 H C ATOM 1519 CD2 TRP H 61 28.61516.247 −6.961 1.00 20.82 H C ATOM 1520 NE1 TRP H 61 30.262 15.355 −8.1891.00 22.70 H N ATOM 1521 CE2 TRP H 61 29.921 15.722 −6.912 1.00 20.71 HC ATOM 1522 CE3 TRP H 61 28.025 16.703 −5.772 1.00 19.10 H C ATOM 1523CZ2 TRP H 61 30.651 15.634 −5.724 1.00 17.70 H C ATOM 1524 CZ3 TRP H 6128.749 16.616 −4.593 1.00 17.89 H C ATOM 1525 CH2 TRP H 61 30.050 16.084−4.579 1.00 17.22 H C ATOM 1526 N ARG H 62 23.858 15.492 −10.160 1.0026.23 H N ATOM 1527 CA ARG H 62 22.503 15.919 −10.494 1.00 28.01 H CATOM 1528 C ARG H 62 21.432 14.938 −10.009 1.00 26.66 H C ATOM 1529 OARG H 62 20.240 15.216 −10.125 1.00 25.99 H O ATOM 1530 CB ARG H 6222.365 16.136 −12.007 1.00 31.33 H C ATOM 1531 CG ARG H 62 22.965 17.448−12.509 1.00 36.27 H C ATOM 1532 CD ARG H 62 22.697 17.657 −13.997 1.0040.57 H C ATOM 1533 NE ARG H 62 23.530 16.804 −14.844 1.00 44.43 H NATOM 1534 CZ ARG H 62 24.787 17.078 −15.190 1.00 46.30 H C ATOM 1535 NH1ARG H 62 25.374 18.192 −14.770 1.00 46.47 H N ATOM 1536 NH2 ARG H 6225.462 16.229 −15.954 1.00 45.81 H N ATOM 1537 N ASN H 63 21.854 13.802−9.459 1.00 25.42 H N ATOM 1538 CA ASN H 63 20.917 12.797 −8.958 1.0025.01 H C ATOM 1539 C ASN H 63 20.829 12.745 −7.431 1.00 24.39 H C ATOM1540 O ASN H 63 20.573 11.682 −6.860 1.00 24.25 H O ATOM 1541 CB ASN H63 21.296 11.404 −9.468 1.00 27.47 H C ATOM 1542 CG ASN H 63 21.39611.341 −10.976 1.00 31.32 H C ATOM 1543 OD1 ASN H 63 20.715 12.078−11.686 1.00 31.92 H O ATOM 1544 ND2 ASN H 63 22.238 10.442 −11.476 1.0032.46 H N ATOM 1545 N LEU H 64 21.047 13.875 −6.767 1.00 21.76 H N ATOM1546 CA LEU H 64 20.966 13.910 −5.309 1.00 20.28 H C ATOM 1547 C LEU H64 19.568 14.341 −4.862 1.00 19.50 H C ATOM 1548 O LEU H 64 19.07115.395 −5.268 1.00 18.78 H O ATOM 1549 CB LEU H 64 22.018 14.865 −4.7441.00 19.05 H C ATOM 1550 CG LEU H 64 23.464 14.363 −4.771 1.00 20.72 H CATOM 1551 CD1 LEU H 64 24.424 15.537 −4.548 1.00 20.72 H C ATOM 1552 CD2LEU H 64 23.654 13.282 −3.702 1.00 18.65 H C ATOM 1553 N ILE H 65 18.93813.520 −4.027 1.00 17.67 H N ATOM 1554 CA ILE H 65 17.589 13.810 −3.5391.00 18.01 H C ATOM 1555 C ILE H 65 17.541 13.931 −2.015 1.00 16.76 H CATOM 1556 O ILE H 65 18.200 13.172 −1.303 1.00 14.51 H O ATOM 1557 CBILE H 65 16.592 12.692 −3.980 1.00 18.70 H C ATOM 1558 CG1 ILE H 6516.468 12.671 −5.508 1.00 19.21 H C ATOM 1559 CG2 ILE H 65 15.215 12.918−3.352 1.00 19.44 H C ATOM 1560 CD1 ILE H 65 15.788 13.897 −6.089 1.0017.74 H C ATOM 1561 N ALA H 66 16.774 14.903 −1.527 1.00 15.47 H N ATOM1562 CA ALA H 66 16.603 15.111 −0.097 1.00 15.47 H C ATOM 1563 C ALA H66 15.125 14.876 0.196 1.00 16.47 H C ATOM 1564 O ALA H 66 14.254 15.513−0.405 1.00 16.85 H O ATOM 1565 CB ALA H 66 16.995 16.531 0.290 1.0012.74 H C ATOM 1566 N VAL H 67 14.844 13.954 1.108 1.00 14.86 H N ATOM1567 CA VAL H 67 13.469 13.643 1.459 1.00 16.12 H C ATOM 1568 C VAL H 6713.169 14.082 2.894 1.00 16.69 H C ATOM 1569 O VAL H 67 13.895 13.7323.832 1.00 14.62 H O ATOM 1570 CB VAL H 67 13.184 12.123 1.323 1.0017.25 H C ATOM 1571 CG1 VAL H 67 11.695 11.856 1.492 1.00 18.41 H C ATOM1572 CG2 VAL H 67 13.652 11.616 −0.045 1.00 15.42 H C ATOM 1573 N LEU H68 12.111 14.875 3.042 1.00 14.71 H N ATOM 1574 CA LEU H 68 11.66215.368 4.341 1.00 14.94 H C ATOM 1575 C LEU H 68 10.368 14.648 4.7441.00 14.41 H C ATOM 1576 O LEU H 68 9.639 14.144 3.888 1.00 15.50 H OATOM 1577 CB LEU H 68 11.409 16.881 4.282 1.00 11.00 H C ATOM 1578 CGLEU H 68 12.589 17.836 4.542 1.00 14.28 H C ATOM 1579 CD1 LEU H 6813.204 17.495 5.901 1.00 14.52 H C ATOM 1580 CD2 LEU H 68 13.645 17.7293.445 1.00 12.56 H C ATOM 1581 N GLY H 69 10.098 14.593 6.047 1.00 13.97H N ATOM 1582 CA GLY H 69 8.890 13.951 6.547 1.00 13.77 H C ATOM 1583 CGLY H 69 8.913 12.438 6.465 1.00 17.11 H C ATOM 1584 O GLY H 69 7.88611.774 6.637 1.00 17.76 H O ATOM 1585 N GLU H 70 10.096 11.889 6.2111.00 16.90 H N ATOM 1586 CA GLU H 70 10.275 10.454 6.101 1.00 16.57 H CATOM 1587 C GLU H 70 10.245 9.800 7.491 1.00 16.50 H C ATOM 1588 O GLU H70 10.567 10.437 8.494 1.00 15.98 H O ATOM 1589 CB GLU H 70 11.60210.174 5.387 1.00 19.03 H C ATOM 1590 CG GLU H 70 11.865 8.726 5.0801.00 22.67 H C ATOM 1591 CD GLU H 70 10.684 8.066 4.398 1.00 25.35 H CATOM 1592 OE1 GLU H 70 10.563 8.141 3.189 1.00 24.42 H O ATOM 1593 OE2GLU H 70 9.892 7.495 5.098 1.00 23.25 H O ATOM 1594 N HIS H 71 9.8138.544 7.546 1.00 12.74 H N ATOM 1595 CA HIS H 71 9.761 7.801 8.799 1.0013.45 H C ATOM 1596 C HIS H 71 10.080 6.321 8.586 1.00 12.69 H C ATOM1597 O HIS H 71 11.080 5.815 9.091 1.00 11.97 H O ATOM 1598 CB HIS H 718.380 7.919 9.455 1.00 12.65 H C ATOM 1599 CG HIS H 71 8.219 7.04510.659 1.00 14.72 H C ATOM 1600 ND1 HIS H 71 8.933 7.245 11.821 1.0015.86 H N ATOM 1601 CD2 HIS H 71 7.488 5.922 10.857 1.00 15.60 H C ATOM1602 CE1 HIS H 71 8.652 6.281 12.680 1.00 15.50 H C ATOM 1603 NE2 HIS H71 7.778 5.465 12.119 1.00 16.25 H N ATOM 1604 N ASP H 72 9.214 5.6427.836 1.00 12.78 H N ATOM 1605 CA ASP H 72 9.340 4.213 7.543 1.00 14.80H C ATOM 1606 C ASP H 72 9.726 4.058 6.078 1.00 14.88 H C ATOM 1607 OASP H 72 8.931 4.350 5.200 1.00 14.21 H O ATOM 1608 CB ASP H 72 7.9883.539 7.798 1.00 17.28 H C ATOM 1609 CG ASP H 72 8.012 2.046 7.555 1.0020.88 H C ATOM 1610 OD1 ASP H 72 8.887 1.559 6.837 1.00 18.95 H O ATOM1611 OD2 ASP H 72 7.134 1.377 8.082 1.00 22.75 H O ATOM 1612 N LEU H 7310.936 3.587 5.805 1.00 16.56 H N ATOM 1613 CA LEU H 73 11.385 3.4434.423 1.00 16.35 H C ATOM 1614 C LEU H 73 10.650 2.377 3.596 1.00 18.34H C ATOM 1615 O LEU H 73 10.858 2.282 2.385 1.00 19.52 H O ATOM 1616 CBLEU H 73 12.895 3.171 4.397 1.00 16.77 H C ATOM 1617 CG LEU H 73 13.7694.110 5.247 1.00 17.81 H C ATOM 1618 CD1 LEU H 73 15.230 3.720 5.1001.00 15.70 H C ATOM 1619 CD2 LEU H 73 13.555 5.549 4.823 1.00 16.14 H CATOM 1620 N SER H 74 9.790 1.590 4.234 1.00 19.10 H N ATOM 1621 CA SER H74 9.043 0.548 3.531 1.00 21.62 H C ATOM 1622 C SER H 74 7.575 0.8803.242 1.00 23.33 H O ATOM 1623 O SER H 74 6.867 0.078 2.625 1.00 22.33 HO ATOM 1624 CB SER H 74 9.114 −0.769 4.308 1.00 20.45 H O ATOM 1625 OGSER H 74 8.439 −0.675 5.547 1.00 22.87 H O ATOM 1626 N GLU H 75 7.1172.053 3.677 1.00 22.57 H N ATOM 1627 CA GLU H 75 5.732 2.466 3.449 1.0024.78 H C ATOM 1628 C GLU H 75 5.688 3.934 3.040 1.00 25.10 H C ATOM1629 O GLU H 75 6.318 4.749 3.678 1.00 25.82 H O ATOM 1630 CB GLU H 754.911 2.301 4.730 1.00 26.53 H C ATOM 1631 CG GLU H 75 4.714 0.873 5.2051.00 31.89 H C ATOM 1632 CD GLU H 75 3.839 0.065 4.270 1.00 33.67 H CATOM 1633 OE1 GLU H 75 2.831 0.603 3.814 1.00 35.97 H O ATOM 1634 OE2GLU H 75 4.162 −1.102 4.013 1.00 36.04 H O ATOM 1635 N HIS H 76 4.9344.275 2.000 1.00 24.98 H N ATOM 1636 CA HIS H 76 4.830 5.668 1.558 1.0024.23 H C ATOM 1637 C HIS H 76 3.569 6.338 2.106 1.00 23.39 H C ATOM1638 O HIS H 76 2.514 5.706 2.166 1.00 23.35 H O ATOM 1639 CB HIS H 764.760 5.749 0.026 1.00 25.80 H C ATOM 1640 CG HIS H 76 6.056 5.469−0.671 1.00 29.25 H C ATOM 1641 ND1 HIS H 76 7.159 6.288 −0.554 1.0028.58 H N ATOM 1642 CD2 HIS H 76 6.408 4.488 −1.538 1.00 28.86 H C ATOM1643 CE1 HIS H 76 8.132 5.827 −1.321 1.00 29.52 H C ATOM 1644 NE2 HIS H76 7.701 4.736 −1.929 1.00 28.15 H N ATOM 1645 N ASP H 77 3.677 7.6072.510 1.00 20.79 H N ATOM 1646 CA ASP H 77 2.509 8.359 2.973 1.00 19.38H C ATOM 1647 C ASP H 77 2.621 9.817 2.533 1.00 18.66 H C ATOM 1648 OASP H 77 3.651 10.230 2.004 1.00 21.60 H O ATOM 1649 CB ASP H 77 2.2998.257 4.499 1.00 18.12 H C ATOM 1650 CG ASP H 77 3.384 8.946 5.308 1.0019.27 H C ATOM 1651 OD1 ASP H 77 3.954 9.946 4.848 1.00 19.03 H O ATOM1652 OD2 ASP H 77 3.635 8.490 6.418 1.00 17.06 H O ATOM 1653 N GLY H 781.566 10.592 2.755 1.00 18.19 H N ATOM 1654 CA GLY H 78 1.545 11.9802.326 1.00 18.10 H C ATOM 1655 C GLY H 78 2.371 13.025 3.054 1.00 18.55H C ATOM 1656 O GLY H 78 2.352 14.197 2.675 1.00 16.08 H O ATOM 1657 NASP H 79 3.095 12.625 4.091 1.00 19.01 H N ATOM 1658 CA ASP H 79 3.91013.580 4.827 1.00 18.79 H C ATOM 1659 C ASP H 79 5.297 13.730 4.227 1.0018.30 H C ATOM 1660 O ASP H 79 6.014 14.676 4.543 1.00 18.65 H O ATOM1661 CB ASP H 79 4.034 13.164 6.295 1.00 19.58 H C ATOM 1662 CG ASP H 792.696 13.111 6.996 1.00 21.14 H C ATOM 1663 OD1 ASP H 79 1.909 14.0476.832 1.00 22.87 H O ATOM 1664 OD2 ASP H 79 2.450 12.148 7.704 1.0020.28 H O ATOM 1665 N GLU H 80 5.685 12.799 3.364 1.00 19.12 H N ATOM1666 CA GLU H 80 7.003 12.873 2.758 1.00 20.29 H C ATOM 1667 C GLU H 807.062 13.811 1.563 1.00 19.63 H C ATOM 1668 O GLU H 80 6.185 13.8150.699 1.00 19.10 H O ATOM 1669 CB GLU H 80 7.491 11.472 2.380 1.00 22.03H C ATOM 1670 CG GLU H 80 6.528 10.659 1.571 1.00 29.30 H C ATOM 1671 CDGLU H 80 6.895 9.188 1.567 1.00 29.90 H C ATOM 1672 OE1 GLU H 80 6.7638.547 2.597 1.00 27.84 H O ATOM 1673 OE2 GLU H 80 7.315 8.707 0.544 1.0032.19 H O ATOM 1674 N GLN H 81 8.110 14.625 1.541 1.00 18.82 H N ATOM1675 CA GLN H 81 8.324 15.592 0.482 1.00 17.15 H C ATOM 1676 C GLN H 819.723 15.373 −0.065 1.00 18.57 H C ATOM 1677 O GLN H 81 10.689 15.2770.691 1.00 18.79 H O ATOM 1678 CB GLN H 81 8.202 17.004 1.037 1.00 16.07H C ATOM 1679 CG GLN H 81 6.873 17.277 1.709 1.00 15.69 H C ATOM 1680 CDGLN H 81 6.792 18.684 2.237 1.00 13.45 H C ATOM 1681 OE1 GLN H 81 6.98219.630 1.493 1.00 12.22 H O ATOM 1682 NE2 GLN H 81 6.516 18.828 3.5301.00 12.50 H N ATOM 1683 N SER H 82 9.829 15.313 −1.384 1.00 17.31 H NATOM 1684 CA SER H 82 11.105 15.072 −2.029 1.00 18.12 H C ATOM 1685 CSER H 82 11.576 16.299 −2.799 1.00 17.87 H C ATOM 1686 O SER H 82 10.77816.996 −3.428 1.00 17.54 H O ATOM 1687 CB SER H 82 10.965 13.867 −2.9601.00 16.29 H C ATOM 1688 OG SER H 82 12.222 13.446 −3.436 1.00 28.10 H OATOM 1689 N ARG H 83 12.878 16.563 −2.750 1.00 18.40 H N ATOM 1690 CAARG H 83 13.447 17.717 −3.443 1.00 18.45 H C ATOM 1691 C ARG H 83 14.83017.401 −3.998 1.00 20.13 H C ATOM 1692 O ARG H 83 15.629 16.715 −3.3541.00 21.06 H O ATOM 1693 CB ARG H 83 13.572 18.906 −2.486 1.00 18.69 H CATOM 1694 CG ARG H 83 12.253 19.439 −1.927 1.00 19.20 H C ATOM 1695 CDARG H 83 11.544 20.319 −2.947 1.00 17.18 H C ATOM 1696 NE ARG H 8310.393 21.010 −2.378 1.00 14.55 H N ATOM 1697 CZ ARG H 83 9.214 20.444−2.131 1.00 16.58 H C ATOM 1698 NH1 ARG H 83 9.004 19.159 −2.401 1.0013.28 H N ATOM 1699 NH2 ARG H 83 8.241 21.170 −1.603 1.00 16.69 H N ATOM1700 N ARG H 84 15.116 17.902 −5.194 1.00 19.27 H N ATOM 1701 CA ARG H84 16.426 17.697 −5.788 1.00 20.61 H C ATOM 1702 C ARG H 84 17.39218.641 −5.075 1.00 18.87 H C ATOM 1703 O ARG H 84 17.015 19.746 −4.6891.00 16.00 H O ATOM 1704 CB ARG H 84 16.414 18.037 −7.283 1.00 23.54 H CATOM 1705 CG ARG H 84 15.483 17.186 −8.127 1.00 29.19 H C ATOM 1706 CDARG H 84 15.845 17.288 −9.604 1.00 34.52 H C ATOM 1707 NE ARG H 8414.872 16.600 −10.451 1.00 40.99 H N ATOM 1708 CZ ARG H 84 15.065 16.298−11.733 1.00 44.71 H C ATOM 1709 NH1 ARG H 84 16.206 16.614 −12.337 1.0046.58 H N ATOM 1710 NH2 ARG H 84 14.110 15.682 −12.417 1.00 46.99 H NATOM 1711 N VAL H 85 18.629 18.203 −4.888 1.00 17.74 H N ATOM 1712 CAVAL H 85 19.622 19.049 −4.243 1.00 16.85 H C ATOM 1713 C VAL H 85 20.22919.920 −5.341 1.00 17.99 H C ATOM 1714 O VAL H 85 20.877 19.416 −6.2591.00 17.19 H O ATOM 1715 CB VAL H 85 20.732 18.207 −3.557 1.00 16.36 H CATOM 1716 CG1 VAL H 85 21.763 19.123 −2.907 1.00 14.96 H C ATOM 1717 CG2VAL H 85 20.117 17.289 −2.507 1.00 13.28 H C ATOM 1718 N ALA H 86 19.99221.227 −5.251 1.00 18.63 H N ATOM 1719 CA ALA H 86 20.504 22.181 −6.2311.00 18.54 H C ATOM 1720 C ALA H 86 21.974 22.513 −6.000 1.00 19.52 H CATOM 1721 O ALA H 86 22.692 22.847 −6.942 1.00 20.09 H O ATOM 1722 CBALA H 86 19.671 23.471 −6.193 1.00 16.39 H C ATOM 1723 N GLN H 87 22.42422.426 −4.752 1.00 18.48 H N ATOM 1724 CA GLN H 87 23.812 22.739 −4.4431.00 19.14 H C ATOM 1725 C GLN H 87 24.330 22.107 −3.149 1.00 17.00 H CATOM 1726 O GLN H 87 23.620 22.030 −2.149 1.00 17.11 H O ATOM 1727 CBGLN H 87 23.986 24.259 −4.376 1.00 20.74 H C ATOM 1728 CG GLN H 8725.425 24.729 −4.330 1.00 23.25 H C ATOM 1729 CD GLN H 87 25.587 26.134−4.886 1.00 28.67 H C ATOM 1730 OE1 GLN H 87 25.068 27.099 −4.328 1.0031.99 H O ATOM 1731 NE2 GLN H 87 26.305 26.250 −5.999 1.00 30.93 H NATOM 1732 N VAL H 88 25.574 21.645 −3.196 1.00 14.74 H N ATOM 1733 CAVAL H 88 26.239 21.047 −2.047 1.00 14.64 H C ATOM 1734 C VAL H 88 27.46521.920 −1.772 1.00 15.48 H C ATOM 1735 O VAL H 88 28.404 21.946 −2.5621.00 17.00 H O ATOM 1736 CB VAL H 88 26.705 19.606 −2.347 1.00 14.89 H CATOM 1737 CG1 VAL H 88 27.474 19.046 −1.155 1.00 14.11 H C ATOM 1738 CG2VAL H 88 25.506 18.726 −2.680 1.00 14.41 H C ATOM 1739 N ILE H 89 27.44322.646 −0.662 1.00 15.46 H N ATOM 1740 CA ILE H 89 28.545 23.523 −0.3001.00 14.42 H C ATOM 1741 C ILE H 89 29.390 22.884 0.794 1.00 15.81 H CATOM 1742 O ILE H 89 28.897 22.549 1.876 1.00 16.16 H O ATOM 1743 CB ILEH 89 28.030 24.884 0.190 1.00 13.77 H C ATOM 1744 CG1 ILE H 89 27.07225.485 −0.847 1.00 14.85 H C ATOM 1745 CG2 ILE H 89 29.209 25.829 0.4131.00 14.01 H C ATOM 1746 CD1 ILE H 89 26.360 26.755 −0.384 1.00 13.34 HC ATOM 1747 N ILE H 90 30.674 22.724 0.500 1.00 15.61 H N ATOM 1748 CAILE H 90 31.619 22.110 1.421 1.00 15.21 H C ATOM 1749 C ILE H 90 32.77723.066 1.691 1.00 15.60 H C ATOM 1750 O ILE H 90 33.197 23.804 0.8021.00 16.74 H C ATOM 1751 CB ILE H 90 32.151 20.789 0.802 1.00 15.99 H CATOM 1752 CG1 ILE H 90 31.018 19.759 0.760 1.00 15.68 H C ATOM 1753 CG2ILE H 90 33.339 20.254 1.590 1.00 17.02 H C ATOM 1754 CD1 ILE H 9031.365 18.486 0.005 1.00 19.51 H C ATOM 1755 N PRO H 91 33.297 23.0812.931 1.00 16.87 H N ATOM 1756 CA PRO H 91 34.415 23.971 3.259 1.0014.80 H C ATOM 1757 C PRO H 91 35.627 23.649 2.384 1.00 15.40 H C ATOM1758 O PRO H 91 35.917 22.480 2.120 1.00 12.85 H O ATOM 1759 CB PRO H 9134.692 23.657 4.728 1.00 15.20 H C ATOM 1760 CG PRO H 91 33.360 23.1855.241 1.00 16.50 H C ATOM 1761 CD PRO H 91 32.867 22.319 4.118 1.0015.23 H C ATOM 1762 N SER H 92 36.336 24.681 1.939 1.00 14.94 H N ATOM1763 CA SER H 92 37.521 24.471 1.114 1.00 15.06 H C ATOM 1764 C SER H 9238.598 23.704 1.888 1.00 14.20 H C ATOM 1765 O SER H 92 39.489 23.1171.289 1.00 15.42 H O ATOM 1766 CB SER H 92 38.084 25.813 0.643 1.0014.89 H C ATOM 1767 OG SER H 92 37.144 26.502 −0.166 1.00 15.02 H O ATOM1768 N THR H 93 38.497 23.701 3.214 1.00 12.98 H N ATOM 1769 CA THR H 9339.461 23.020 4.072 1.00 13.34 H C ATOM 1770 C THR H 93 39.182 21.5314.309 1.00 14.82 H C ATOM 1771 O THR H 93 39.994 20.840 4.916 1.00 15.40H O ATOM 1772 CB THR H 93 39.556 23.716 5.448 1.00 14.87 H C ATOM 1773OG1 THR H 93 38.249 23.788 6.033 1.00 11.15 H O ATOM 1774 CG2 THR H 9340.133 25.140 5.302 1.00 11.43 H C ATOM 1775 N TYR H 94 38.040 21.0333.847 1.00 14.91 H N ATOM 1776 CA TYR H 94 37.724 19.618 4.024 1.0014.16 H C ATOM 1777 C TYR H 94 38.482 18.783 2.989 1.00 14.17 H C ATOM1778 O TYR H 94 38.558 19.151 1.822 1.00 14.26 H O ATOM 1779 CB TYR H 9436.220 19.366 3.862 1.00 12.83 H C ATOM 1780 CG TYR H 94 35.874 17.8883.785 1.00 11.02 H C ATOM 1781 CD1 TYR H 94 35.851 17.101 4.931 1.009.72 H C ATOM 1782 CD2 TYR H 94 35.656 17.264 2.552 1.00 11.67 H C ATOM1783 CE1 TYR H 94 35.629 15.728 4.858 1.00 8.62 H C ATOM 1784 CE2 TYR H94 35.433 15.888 2.467 1.00 8.29 H C ATOM 1785 CZ TYR H 94 35.424 15.1303.631 1.00 9.43 H C ATOM 1786 OH TYR H 94 35.222 13.773 3.574 1.00 11.83H O ATOM 1787 N VAL H 95 39.048 17.664 3.423 1.00 13.98 H N ATOM 1788 CAVAL H 95 39.771 16.775 2.519 1.00 13.14 H C ATOM 1789 C VAL H 95 39.04115.431 2.436 1.00 12.82 H C ATOM 1790 O VAL H 95 38.845 14.761 3.4441.00 13.46 H O ATOM 1791 CB VAL H 95 41.219 16.517 3.006 1.00 11.88 H CATOM 1792 CG1 VAL H 95 41.922 15.540 2.062 1.00 10.92 H C ATOM 1793 CG2VAL H 95 41.992 17.826 3.065 1.00 11.07 H C ATOM 1794 N PRO H 96 38.62415.025 1.229 1.00 12.92 H N ATOM 1795 CA PRO H 96 37.922 13.749 1.0621.00 11.72 H C ATOM 1796 C PRO H 96 38.730 12.604 1.675 1.00 13.96 H CATOM 1797 O PRO H 96 39.957 12.548 1.525 1.00 15.05 H O ATOM 1798 CB PROH 96 37.809 13.620 −0.453 1.00 9.89 H C ATOM 1799 CG PRO H 96 37.67115.048 −0.885 1.00 12.78 H C ATOM 1800 CD PRO H 96 38.742 15.730 −0.0601.00 12.59 H C ATOM 1801 N GLY H 97 38.038 11.697 2.354 1.00 12.86 H NATOM 1802 CA GLY H 97 38.698 10.574 2.986 1.00 13.45 H C ATOM 1803 C GLYH 97 39.107 10.871 4.418 1.00 15.29 H C ATOM 1804 O GLY H 97 39.5399.967 5.131 1.00 15.13 H O ATOM 1805 N THR H 98 38.972 12.127 4.846 1.0015.09 H N ATOM 1806 CA THR H 98 39.356 12.509 6.202 1.00 15.44 H C ATOM1807 C THR H 98 38.173 12.924 7.082 1.00 15.39 H C ATOM 1808 O THR H 9837.014 12.798 6.679 1.00 15.40 H O ATOM 1809 CB THR H 98 40.417 13.6316.185 1.00 16.79 H C ATOM 1810 OG1 THR H 98 39.864 14.813 5.605 1.0016.68 H O ATOM 1811 CG2 THR H 98 41.631 13.193 5.375 1.00 17.03 H C ATOM1812 N THR H 99 38.469 13.433 8.275 1.00 14.02 H N ATOM 1813 CA THR H 9937.429 13.783 9.236 1.00 14.07 H C ATOM 1814 C THR H 99 37.206 15.2519.633 1.00 14.00 H C ATOM 1815 O THR H 99 36.111 15.605 10.086 1.0011.58 H O ATOM 1816 CB THR H 99 37.643 12.963 10.532 1.00 16.74 H C ATOM1817 OG1 THR H 99 38.973 13.187 11.022 1.00 17.73 H O ATOM 1818 CG2 THRH 99 37.468 11.465 10.265 1.00 15.58 H C ATOM 1819 N ASN H 100 38.21916.102 9.473 1.00 11.56 H N ATOM 1820 CA ASN H 100 38.097 17.512 9.8591.00 11.57 H C ATOM 1821 C ASN H 100 37.189 18.315 8.927 1.00 9.66 H CATOM 1822 O ASN H 100 37.165 18.086 7.719 1.00 11.07 H O ATOM 1823 CBASN H 100 39.485 18.181 9.911 1.00 9.81 H C ATOM 1824 CG ASN H 10039.576 19.288 10.966 1.00 12.61 H C ATOM 1825 OD1 ASN H 100 40.49820.112 10.939 1.00 15.96 H O ATOM 1826 ND2 ASN H 100 38.633 19.30011.908 1.00 7.34 H N ATOM 1827 N HIS H 101 36.455 19.264 9.500 1.00 9.02H N ATOM 1828 CA HIS H 101 35.552 20.124 8.738 1.00 10.03 H C ATOM 1829C HIS H 101 34.503 19.292 8.017 1.00 9.38 H C ATOM 1830 O HIS H 10134.188 19.544 6.857 1.00 8.47 H O ATOM 1831 CB HIS H 101 36.347 20.9537.724 1.00 11.39 H C ATOM 1832 CG HIS H 101 37.353 21.868 8.352 1.0016.40 H C ATOM 1833 ND1 HIS H 101 36.997 22.895 9.200 1.00 18.05 H NATOM 1834 CD2 HIS H 101 38.705 21.882 8.293 1.00 17.22 H C ATOM 1835 CE1HIS H 101 38.086 23.501 9.639 1.00 18.13 H C ATOM 1836 NE2 HIS H 10139.137 22.906 9.103 1.00 17.47 H N ATOM 1837 N ASP H 102 33.958 18.3058.720 1.00 8.97 H N ATOM 1838 CA ASP H 102 32.967 17.407 8.148 1.0010.95 H C ATOM 1839 C ASP H 102 31.567 18.022 8.153 1.00 10.99 H C ATOM1840 O ASP H 102 30.699 17.621 8.935 1.00 10.41 H O ATOM 1841 CB ASP H102 32.971 16.092 8.928 1.00 9.16 H C ATOM 1842 CG ASP H 102 32.36014.959 8.147 1.00 12.94 H C ATOM 1843 OD1 ASP H 102 32.039 15.173 6.9761.00 11.04 H O ATOM 1844 OD2 ASP H 102 32.216 13.870 8.703 1.00 12.25 HO ATOM 1845 N ILE H 103 31.351 18.993 7.271 1.00 10.37 H N ATOM 1846 CAILE H 103 30.061 19.672 7.192 1.00 8.57 H C ATOM 1847 C ILE H 103 29.73020.071 5.760 1.00 9.30 H C ATOM 1848 O ILE H 103 30.621 20.374 4.9621.00 8.92 H O ATOM 1849 CB ILE H 103 30.058 20.941 8.084 1.00 10.09 H CATOM 1850 CG1 ILE H 103 28.677 21.607 8.072 1.00 7.85 H C ATOM 1851 CG2ILE H 103 31.120 21.923 7.591 1.00 9.32 H C ATOM 1852 CD1 ILE H 10328.502 22.665 9.152 1.00 11.15 H C ATOM 1853 N ALA H 104 28.442 20.0555.437 1.00 9.70 H N ATOM 1854 CA ALA H 104 27.970 20.445 4.114 1.0010.78 H C ATOM 1855 C ALA H 104 26.639 21.173 4.248 1.00 12.66 H C ATOM1856 O ALA H 104 25.789 20.804 5.063 1.00 11.86 H O ATOM 1857 CB ALA H104 27.807 19.217 3.216 1.00 7.13 H C ATOM 1858 N LEU H 105 26.48222.226 3.454 1.00 14.56 H N ATOM 1859 CA LEU H 105 25.258 23.016 3.4261.00 12.91 H C ATOM 1860 C LEU H 105 24.640 22.753 2.057 1.00 12.76 H CATOM 1861 O LEU H 105 25.243 23.065 1.029 1.00 12.63 H O ATOM 1862 CBLEU H 105 25.580 24.504 3.576 1.00 12.35 H C ATOM 1863 CG LEU H 10524.389 25.466 3.494 1.00 12.09 H C ATOM 1864 CD1 LEU H 105 23.413 25.1974.641 1.00 9.27 H C ATOM 1865 CD2 LEU H 105 24.903 26.892 3.560 1.009.24 H C ATOM 1866 N LEU H 106 23.445 22.172 2.046 1.00 12.35 H N ATOM1867 CA LEU H 106 22.758 21.837 0.803 1.00 11.43 H C ATOM 1868 C LEU H106 21.564 22.748 0.515 1.00 12.98 H C ATOM 1869 O LEU H 106 20.72622.978 1.384 1.00 12.54 H O ATOM 1870 CB LEU H 106 22.285 20.380 0.8591.00 12.53 H C ATOM 1871 CG LEU H 106 23.263 19.202 0.659 1.00 14.01 H CATOM 1872 CD1 LEU H 106 24.503 19.322 1.539 1.00 12.26 H C ATOM 1873 CD2LEU H 106 22.519 17.906 0.983 1.00 12.82 H C ATOM 1874 N ARG H 10721.492 23.278 −0.703 1.00 14.02 H N ATOM 1875 CA ARG H 107 20.370 24.128−1.077 1.00 16.64 H C ATOM 1876 C ARG H 107 19.397 23.266 −1.873 1.0016.72 H C ATOM 1877 O ARG H 107 19.791 22.591 −2.819 1.00 18.56 H O ATOM1878 CB ARG H 107 20.822 25.313 −1.942 1.00 18.34 H C ATOM 1879 CG ARG H107 19.754 26.410 −2.081 1.00 20.80 H C ATOM 1880 CD ARG H 107 19.99227.301 −3.302 1.00 26.37 H C ATOM 1881 NE ARG H 107 21.234 28.069 −3.2241.00 29.38 H N ATOM 1882 CZ ARG H 107 21.321 29.337 −2.827 1.00 30.69 HC ATOM 1883 NH1 ARG H 107 20.233 30.007 −2.463 1.00 31.39 H N ATOM 1884NH2 ARG H 107 22.503 29.940 −2.798 1.00 29.68 H N ATOM 1885 N LEU H 10818.131 23.280 −1.480 1.00 16.62 H N ATOM 1886 CA LEU H 108 17.114 22.500−2.170 1.00 17.28 H C ATOM 1887 C LEU H 108 16.608 23.281 −3.385 1.0018.87 H C ATOM 1888 O LEU H 108 16.532 24.510 −3.349 1.00 18.26 H O ATOM1889 CB LEU H 108 15.962 22.188 −1.208 1.00 15.65 H C ATOM 1890 CG LEU H108 16.352 21.391 0.050 1.00 14.18 H C ATOM 1891 CD1 LEU H 108 15.13421.191 0.953 1.00 10.37 H C ATOM 1892 CD2 LEU H 108 16.942 20.041 −0.3611.00 11.86 H C ATOM 1893 N HIS H 109 16.273 22.568 −4.457 1.00 20.64 H NATOM 1894 CA HIS H 109 15.790 23.205 −5.683 1.00 22.07 H C ATOM 1895 CHIS H 109 14.546 24.054 −5.430 1.00 21.71 H C ATOM 1896 O HIS H 10914.399 25.139 −5.986 1.00 21.72 H O ATOM 1897 CB HIS H 109 15.467 22.155−6.746 1.00 24.90 H C ATOM 1898 CG HIS H 109 15.022 22.742 −8.048 1.0028.69 H C ATOM 1899 ND1 HIS H 109 13.921 22.279 −8.738 1.00 31.80 H NATOM 1900 CD2 HIS H 109 15.525 23.762 −8.784 1.00 30.89 H C ATOM 1901CE1 HIS H 109 13.766 22.989 −9.842 1.00 31.18 H C ATOM 1902 NE2 HIS H109 14.726 23.895 −9.894 1.00 30.63 H N ATOM 1903 N GLN H 110 13.64723.541 −4.603 1.00 19.28 H N ATOM 1904 CA GLN H 110 12.430 24.252 −4.2581.00 21.37 H C ATOM 1905 C GLN H 110 12.219 24.059 −2.766 1.00 19.91 H CATOM 1906 O GLN H 110 12.566 23.014 −2.210 1.00 19.14 H O ATOM 1907 CBGLN H 110 11.230 23.689 −5.030 1.00 24.70 H C ATOM 1908 CG GLN H 11011.340 23.814 −6.551 1.00 33.11 H C ATOM 1909 CD GLN H 110 11.188 25.245−7.075 1.00 37.50 H C ATOM 1910 OE1 GLN H 110 11.434 25.505 −8.254 1.0042.27 H O ATOM 1911 NE2 GLN H 110 10.772 26.168 −6.212 1.00 40.37 H NATOM 1912 N PRO H 111 11.643 25.062 −2.096 1.00 17.61 H N ATOM 1913 CAPRO H 111 11.406 24.959 −0.657 1.00 18.39 H C ATOM 1914 C PRO H 11110.409 23.869 −0.306 1.00 18.13 H C ATOM 1915 O PRO H 111 9.472 23.615−1.056 1.00 18.29 H O ATOM 1916 CB PRO H 111 10.882 26.348 −0.299 1.0018.48 H C ATOM 1917 CG PRO H 111 10.127 26.733 −1.540 1.00 17.21 H CATOM 1918 CD PRO H 111 11.091 26.319 −2.632 1.00 15.77 H C ATOM 1919 NVAL H 112 10.624 23.215 0.831 1.00 17.13 H N ATOM 1920 CA VAL H 1129.700 22.189 1.286 1.00 17.69 H C ATOM 1921 C VAL H 112 8.573 22.9152.013 1.00 16.47 H C ATOM 1922 O VAL H 112 8.708 24.088 2.364 1.00 15.80H O ATOM 1923 CB VAL H 112 10.371 21.195 2.261 1.00 17.46 H C ATOM 1924CG1 VAL H 112 11.412 20.374 1.526 1.00 19.26 H C ATOM 1925 CG2 VAL H 11210.996 21.945 3.419 1.00 15.83 H C ATOM 1926 N VAL H 113 7.463 22.2222.228 1.00 15.47 H N ATOM 1927 CA VAL H 113 6.316 22.806 2.912 1.0013.75 H C ATOM 1928 C VAL H 113 6.395 22.459 4.394 1.00 14.36 H C ATOM1929 O VAL H 113 6.542 21.290 4.759 1.00 12.82 H O ATOM 1930 CB VAL H113 4.983 22.247 2.353 1.00 13.88 H C ATOM 1931 CG1 VAL H 113 3.80822.974 2.993 1.00 10.56 H C ATOM 1932 CG2 VAL H 113 4.951 22.381 0.8211.00 12.19 H C ATOM 1933 N LEU H 114 6.305 23.467 5.253 1.00 13.94 H NATOM 1934 CA LEU H 114 6.363 23.199 6.679 1.00 15.06 H C ATOM 1935 C LEUH 114 5.017 22.632 7.122 1.00 15.96 H C ATOM 1936 O LEU H 114 3.96823.236 6.898 1.00 15.97 H O ATOM 1937 CB LEU H 114 6.710 24.475 7.4541.00 13.15 H C ATOM 1938 CG LEU H 114 8.090 25.081 7.135 1.00 15.88 H CATOM 1939 CD1 LEU H 114 8.406 26.194 8.129 1.00 13.86 H C ATOM 1940 CD2LEU H 114 9.173 23.999 7.194 1.00 11.78 H C ATOM 1941 N THR H 115 5.05721.453 7.732 1.00 14.58 H N ATOM 1942 CA THR H 115 3.846 20.791 8.1971.00 15.14 H C ATOM 1943 C THR H 115 4.087 20.219 9.591 1.00 14.81 H CATOM 1944 O THR H 115 5.158 20.404 10.168 1.00 15.34 H O ATOM 1945 CBTHR H 115 3.462 19.627 7.268 1.00 14.99 H C ATOM 1946 OG1 THR H 1154.431 18.580 7.406 1.00 15.74 H O ATOM 1947 CG2 THR H 115 3.419 20.0845.805 1.00 13.98 H C ATOM 1948 N ASP H 116 3.094 19.523 10.130 1.0015.45 H N ATOM 1949 CA ASP H 116 3.244 18.904 11.437 1.00 16.55 H C ATOM1950 C ASP H 116 4.359 17.849 11.416 1.00 17.00 H C ATOM 1951 O ASP H116 4.913 17.519 12.460 1.00 16.90 H O ATOM 1952 CB ASP H 116 1.93418.244 11.883 1.00 18.41 H C ATOM 1953 CG ASP H 116 0.866 19.254 12.2831.00 20.47 H C ATOM 1954 OD1 ASP H 116 1.166 20.431 12.388 1.00 20.75 HO ATOM 1955 OD2 ASP H 116 −0.270 18.844 12.496 1.00 23.70 H O ATOM 1956N HIS H 117 4.687 17.326 10.233 1.00 15.90 H N ATOM 1957 CA HIS H 1175.733 16.307 10.105 1.00 16.55 H C ATOM 1958 C HIS H 117 7.041 16.8029.492 1.00 16.30 H C ATOM 1959 O HIS H 117 8.001 16.040 9.372 1.00 15.70H O ATOM 1960 CB HIS H 117 5.217 15.115 9.297 1.00 16.16 H C ATOM 1961CG HIS H 117 4.102 14.384 9.970 1.00 19.31 H C ATOM 1962 ND1 HIS H 1172.808 14.857 9.986 1.00 18.50 H N ATOM 1963 CD2 HIS H 117 4.103 13.25910.723 1.00 17.50 H C ATOM 1964 CE1 HIS H 117 2.059 14.056 10.723 1.0021.07 H C ATOM 1965 NE2 HIS H 117 2.821 13.080 11.182 1.00 20.92 H NATOM 1966 N VAL H 118 7.078 18.072 9.103 1.00 15.64 H N ATOM 1967 CA VALH 118 8.276 18.655 8.511 1.00 14.14 H C ATOM 1968 C VAL H 118 8.49320.041 9.095 1.00 14.78 H C ATOM 1969 O VAL H 118 7.784 20.984 8.7621.00 14.27 H O ATOM 1970 CB VAL H 118 8.148 18.761 6.990 1.00 14.64 H CATOM 1971 CG1 VAL H 118 9.381 19.463 6.413 1.00 12.73 H C ATOM 1972 CG2VAL H 118 7.983 17.367 6.393 1.00 12.56 H C ATOM 1973 N VAL H 119 9.48620.147 9.970 1.00 15.25 H N ATOM 1974 CA VAL H 119 9.808 21.394 10.6531.00 13.86 H C ATOM 1975 C VAL H 119 11.329 21.501 10.766 1.00 14.17 H CATOM 1976 O VAL H 119 12.017 20.499 10.956 1.00 13.56 H O ATOM 1977 CBVAL H 119 9.177 21.390 12.081 1.00 15.77 H C ATOM 1978 CG1 VAL H 1199.570 22.641 12.856 1.00 16.33 H C ATOM 1979 CG2 VAL H 119 7.656 21.28511.974 1.00 16.16 H C ATOM 1980 N PRO H 120 11.875 22.718 10.644 1.0013.65 H N ATOM 1981 CA PRO H 120 13.325 22.881 10.746 1.00 12.56 H CATOM 1982 C PRO H 120 13.817 22.966 12.189 1.00 13.87 H C ATOM 1983 OPRO H 120 13.085 23.398 13.086 1.00 11.70 H O ATOM 1984 CB PRO H 12013.573 24.172 9.981 1.00 12.13 H C ATOM 1985 CG PRO H 120 12.355 24.97810.315 1.00 15.18 H C ATOM 1986 CD PRO H 120 11.230 23.971 10.203 1.0014.55 H C ATOM 1987 N LEU H 121 15.054 22.521 12.403 1.00 12.25 H N ATOM1988 CA LEU H 121 15.688 22.577 13.713 1.00 11.41 H C ATOM 1989 C LEU H121 16.359 23.944 13.719 1.00 12.91 H C ATOM 1990 O LEU H 121 16.82624.394 12.676 1.00 12.87 H O ATOM 1991 CB LEU H 121 16.747 21.472 13.8381.00 10.88 H C ATOM 1992 CG LEU H 121 17.592 21.380 15.124 1.00 9.26 H CATOM 1993 CD1 LEU H 121 16.692 21.104 16.320 1.00 7.01 H C ATOM 1994 CD2LEU H 121 18.640 20.259 14.978 1.00 7.10 H C ATOM 1995 N CYS H 12216.409 24.610 14.867 1.00 13.27 H N ATOM 1996 CA CYS H 122 17.034 25.93214.925 1.00 15.06 H C ATOM 1997 C CYS H 122 18.556 25.919 14.874 1.0015.31 H C ATOM 1998 O CYS H 122 19.202 25.139 15.571 1.00 16.54 H O ATOM1999 CB CYS H 122 16.657 26.684 16.205 1.00 15.03 H C ATOM 2000 SG CYS H122 14.893 26.918 16.573 1.00 16.60 H S ATOM 2001 N LEU H 123 19.11926.793 14.046 1.00 14.53 H N ATOM 2002 CA LEU H 123 20.560 26.955 13.9701.00 12.48 H C ATOM 2003 C LEU H 123 20.747 28.048 15.018 1.00 12.30 H CATOM 2004 O LEU H 123 20.207 29.149 14.876 1.00 13.28 H O ATOM 2005 CBLEU H 123 20.991 27.466 12.590 1.00 11.93 H C ATOM 2006 CG LEU H 12322.513 27.606 12.445 1.00 12.58 H C ATOM 2007 CD1 LEU H 123 23.14226.211 12.479 1.00 9.53 H C ATOM 2008 CD2 LEU H 123 22.865 28.312 11.1471.00 10.47 H C ATOM 2009 N PRO H 124 21.497 27.762 16.093 1.00 12.74 H NATOM 2010 CA PRO H 124 21.708 28.760 17.149 1.00 12.16 H C ATOM 2011 CPRO H 124 22.827 29.747 16.881 1.00 13.37 H C ATOM 2012 O PRO H 12423.639 29.535 15.984 1.00 13.97 H O ATOM 2013 CB PRO H 124 22.031 27.89718.356 1.00 10.72 H C ATOM 2014 CG PRO H 124 22.924 26.839 17.730 1.0012.77 H C ATOM 2015 CD PRO H 124 22.205 26.505 16.408 1.00 10.59 H CATOM 2016 N GLU H 125 22.860 30.831 17.657 1.00 13.81 H N ATOM 2017 CAGLU H 125 23.947 31.800 17.533 1.00 14.83 H C ATOM 2018 C GLU H 12525.145 31.082 18.149 1.00 14.18 H C ATOM 2019 O GLU H 125 24.975 30.18218.972 1.00 13.59 H O ATOM 2020 CB GLU H 125 23.656 33.085 18.319 1.0015.94 H C ATOM 2021 CG GLU H 125 22.528 33.918 17.745 1.00 20.23 H CATOM 2022 CD GLU H 125 22.427 35.292 18.380 1.00 23.56 H C ATOM 2023 OE1GLU H 125 22.850 35.449 19.526 1.00 21.49 H O ATOM 2024 OE2 GLU H 12521.912 36.198 17.728 1.00 25.49 H O ATOM 2025 N ARG H 126 26.350 31.47717.759 1.00 15.26 H N ATOM 2026 CA ARG H 126 27.557 30.836 18.258 1.0016.72 H C ATOM 2027 C ARG H 126 27.793 30.894 19.772 1.00 16.72 H C ATOM2028 O ARG H 126 28.012 29.854 20.397 1.00 15.77 H O ATOM 2029 CB ARG H126 28.787 31.399 17.550 1.00 18.05 H C ATOM 2030 CG ARG H 126 30.07530.784 18.054 1.00 23.13 H C ATOM 2031 CD ARG H 126 31.236 31.724 17.8741.00 28.03 H C ATOM 2032 NE ARG H 126 31.769 31.681 16.524 1.00 30.56 HN ATOM 2033 CZ ARG H 126 32.772 30.897 16.141 1.00 33.42 H C ATOM 2034NH1 ARG H 126 33.356 30.081 17.011 1.00 33.03 H N ATOM 2035 NH2 ARG H126 33.199 30.945 14.886 1.00 33.65 H N ATOM 2036 N THR H 127 27.76432.086 20.365 1.00 15.89 H N ATOM 2037 CA THR H 127 28.020 32.191 21.8031.00 16.74 H C ATOM 2038 C THR H 127 26.976 31.448 22.634 1.00 15.42 H CATOM 2039 O THR H 127 27.320 30.816 23.630 1.00 15.65 H O ATOM 2040 CBTHR H 127 28.124 33.669 22.277 1.00 19.12 H C ATOM 2041 OG1 THR H 12726.860 34.323 22.127 1.00 23.54 H O ATOM 2042 CG2 THR H 127 29.17534.413 21.461 1.00 18.93 H C ATOM 2043 N PHE H 128 25.710 31.522 22.2341.00 12.93 H N ATOM 2044 CA PHE H 128 24.650 30.798 22.938 1.00 12.70 HC ATOM 2045 C PHE H 128 25.006 29.307 22.929 1.00 11.77 H C ATOM 2046 OPHE H 128 24.971 28.643 23.963 1.00 11.84 H O ATOM 2047 CB PHE H 12823.300 31.019 22.232 1.00 11.78 H C ATOM 2048 CG PHE H 128 22.186 30.09222.694 1.00 11.98 H C ATOM 2049 CD1 PHE H 128 21.783 30.057 24.026 1.0013.78 H C ATOM 2050 CD2 PHE H 128 21.498 29.306 21.773 1.00 9.96 H CATOM 2051 CE1 PHE H 128 20.704 29.256 24.437 1.00 12.05 H C ATOM 2052CE2 PHE H 128 20.423 28.504 22.163 1.00 10.60 H C ATOM 2053 CZ PHE H 12820.021 28.480 23.503 1.00 12.84 H C ATOM 2054 N SER H 129 25.364 28.79221.757 1.00 11.50 H N ATOM 2055 CA SER H 129 25.712 27.383 21.622 1.0012.61 H C ATOM 2056 C SER H 129 26.962 26.998 22.417 1.00 12.76 H C ATOM2057 O SER H 129 27.008 25.929 23.023 1.00 12.80 H O ATOM 2058 CB SER H129 25.908 27.029 20.145 1.00 12.21 H C ATOM 2059 OG SER H 129 26.05225.624 19.977 1.00 17.13 H O ATOM 2060 N GLU H 129A 27.969 27.868 22.4201.00 13.31 H N ATOM 2061 CA GLU H 129A 29.217 27.603 23.136 1.00 14.09 HC ATOM 2062 C GLU H 129A 29.128 27.730 24.657 1.00 14.85 H C ATOM 2063 OGLU H 129A 29.707 26.921 25.382 1.00 14.98 H O ATOM 2064 CB GLU H 129A30.328 28.542 22.639 1.00 14.74 H C ATOM 2065 CG GLU H 129A 30.71528.369 21.172 1.00 14.19 H C ATOM 2066 CD GLU H 129A 31.780 29.36720.745 1.00 16.54 H C ATOM 2067 OE1 GLU H 129A 31.941 30.368 21.432 1.0016.37 H O ATOM 2068 OE2 GLU H 129A 32.431 29.146 19.728 1.00 17.94 H OATOM 2069 N ARG H 129B 28.410 28.739 25.145 1.00 15.04 H N ATOM 2070 CAARG H 129B 28.310 28.957 26.589 1.00 16.21 H C ATOM 2071 C ARG H 129B27.114 28.309 27.267 1.00 14.62 H C ATOM 2072 O ARG H 129B 27.124 28.11028.479 1.00 14.82 H O ATOM 2073 CB ARG H 129B 28.296 30.460 26.904 1.0019.47 H C ATOM 2074 CG ARG H 129B 27.031 31.161 26.451 1.00 28.02 H CATOM 2075 CD ARG H 129B 26.919 32.605 26.946 1.00 33.00 H C ATOM 2076 NEARG H 129B 27.978 33.478 26.447 1.00 36.47 H N ATOM 2077 CZ ARG H 129B27.822 34.777 26.197 1.00 38.35 H C ATOM 2078 NH1 ARG H 129B 26.64535.360 26.391 1.00 38.64 H N ATOM 2079 NH2 ARG H 129B 28.845 35.50025.757 1.00 36.71 H N ATOM 2080 N THR H 129C 26.079 27.984 26.503 1.0013.48 H N ATOM 2081 CA THR H 129C 24.897 27.378 27.094 1.00 12.08 H CATOM 2082 C THR H 129C 24.611 25.974 26.574 1.00 12.22 H C ATOM 2083 OTHR H 129C 24.631 25.021 27.344 1.00 12.56 H O ATOM 2084 CB THR H 129C23.643 28.263 26.872 1.00 13.41 H C ATOM 2085 OG1 THR H 129C 23.84129.541 27.496 1.00 12.83 H O ATOM 2086 CG2 THR H 129C 22.411 27.60427.472 1.00 13.85 H C ATOM 2087 N LEU H 129D 24.358 25.839 25.273 1.009.80 H N ATOM 2088 CA LEU H 129D 24.043 24.533 24.706 1.00 9.83 H C ATOM2089 C LEU H 129D 25.121 23.466 24.903 1.00 10.51 H C ATOM 2090 O LEU H129D 24.802 22.292 25.092 1.00 9.04 H O ATOM 2091 CB LEU H 129D 23.71724.661 23.215 1.00 9.11 H C ATOM 2092 CG LEU H 129D 22.473 25.482 22.8561.00 10.88 H C ATOM 2093 CD1 LEU H 129D 22.268 25.452 21.349 1.00 7.76 HC ATOM 2094 CD2 LEU H 129D 21.249 24.927 23.580 1.00 8.60 H C ATOM 2095N ALA H 129E 26.388 23.871 24.874 1.00 9.50 H N ATOM 2096 CA ALA H 129E27.495 22.929 25.038 1.00 11.11 H C ATOM 2097 C ALA H 129E 27.527 22.28426.417 1.00 12.05 H C ATOM 2098 O ALA H 129E 28.209 21.277 26.614 1.0014.06 H O ATOM 2099 CB ALA H 129E 28.828 23.627 24.768 1.00 8.33 H CATOM 2100 N PHE H 129F 26.794 22.848 27.372 1.00 11.37 H N ATOM 2101 CAPHE H 129F 26.793 22.291 28.714 1.00 11.44 H C ATOM 2102 C PHE H 129F25.513 21.561 29.108 1.00 11.62 H C ATOM 2103 O PHE H 129F 25.328 21.16330.260 1.00 10.42 H O ATOM 2104 CB PHE H 129F 27.180 23.386 29.714 1.0013.71 H C ATOM 2105 CG PHE H 129F 28.562 23.937 29.469 1.00 12.82 H CATOM 2106 CD1 PHE H 129F 29.669 23.090 29.491 1.00 13.92 H C ATOM 2107CD2 PHE H 129F 28.749 25.275 29.148 1.00 13.07 H C ATOM 2108 CE1 PHE H129F 30.944 23.567 29.190 1.00 15.14 H C ATOM 2109 CE2 PHE H 129F 30.01725.765 28.844 1.00 13.32 H C ATOM 2110 CZ PHE H 129F 31.118 24.91128.863 1.00 14.84 H C ATOM 2111 N VAL H 129G 24.633 21.380 28.132 1.0011.71 H N ATOM 2112 CA VAL H 129G 23.418 20.617 28.339 1.00 10.87 H CATOM 2113 C VAL H 129G 23.969 19.201 28.125 1.00 12.85 H C ATOM 2114 OVAL H 129G 24.514 18.886 27.062 1.00 12.09 H O ATOM 2115 CB VAL H 129G22.344 20.956 27.271 1.00 10.74 H C ATOM 2116 CG1 VAL H 129G 21.20319.946 27.329 1.00 8.96 H C ATOM 2117 CG2 VAL H 129G 21.806 22.37227.510 1.00 9.81 H C ATOM 2118 N ARG H 134 23.847 18.367 29.147 1.0012.84 H N ATOM 2119 CA ARG H 134 24.368 17.008 29.114 1.00 14.10 H CATOM 2120 C ARG H 134 23.977 16.147 27.909 1.00 14.87 H C ATOM 2121 OARG H 134 24.831 15.767 27.104 1.00 14.59 H O ATOM 2122 CB ARG H 13423.960 16.281 30.400 1.00 14.36 H C ATOM 2123 CG ARG H 134 24.450 14.84030.485 1.00 17.60 H C ATOM 2124 CD ARG H 134 25.916 14.769 30.854 1.0020.10 H C ATOM 2125 NE ARG H 134 26.154 15.328 32.182 1.00 21.14 H NATOM 2126 CZ ARG H 134 27.311 15.262 32.832 1.00 19.89 H C ATOM 2127 NH1ARG H 134 28.356 14.659 32.287 1.00 20.58 H N ATOM 2128 NH2 ARG H 13427.419 15.795 34.035 1.00 20.22 H N ATOM 2129 N PHE H 135 22.687 15.84427.801 1.00 12.87 H N ATOM 2130 CA PHE H 135 22.164 14.986 26.745 1.0012.91 H C ATOM 2131 C PHE H 135 21.591 15.697 25.521 1.00 13.23 H C ATOM2132 O PHE H 135 21.053 16.799 25.609 1.00 15.91 H O ATOM 2133 CB PHE H135 21.089 14.054 27.340 1.00 11.61 H C ATOM 2134 CG PHE H 135 21.64012.996 28.259 1.00 11.27 H C ATOM 2135 CD1 PHE H 135 22.119 11.79427.752 1.00 12.29 H C ATOM 2136 CD2 PHE H 135 21.694 13.205 29.631 1.0012.45 H C ATOM 2137 CE1 PHE H 135 22.648 10.812 28.602 1.00 11.52 H CATOM 2138 CE2 PHE H 135 22.219 12.235 30.485 1.00 13.43 H C ATOM 2139 CZPHE H 135 22.699 11.035 29.966 1.00 10.85 H C ATOM 2140 N SER H 13621.718 15.030 24.378 1.00 13.39 H N ATOM 2141 CA SER H 136 21.209 15.49923.095 1.00 13.57 H C ATOM 2142 C SER H 136 20.797 14.259 22.305 1.0013.47 H C ATOM 2143 O SER H 136 21.293 13.160 22.559 1.00 11.08 H O ATOM2144 CB SER H 136 22.285 16.249 22.307 1.00 13.40 H C ATOM 2145 OG SER H136 22.576 17.513 22.881 1.00 14.55 H O ATOM 2146 N LEU H 137 19.90314.441 21.341 1.00 12.22 H N ATOM 2147 CA LEU H 137 19.429 13.331 20.5191.00 13.36 H C ATOM 2148 C LEU H 137 20.157 13.217 19.187 1.00 13.34 H CATOM 2149 O LEU H 137 20.391 14.216 18.509 1.00 12.33 H O ATOM 2150 CBLEU H 137 17.938 13.486 20.228 1.00 13.15 H C ATOM 2151 CG LEU H 13716.941 13.480 21.385 1.00 15.66 H C ATOM 2152 CD1 LEU H 137 15.53213.692 20.815 1.00 14.08 H C ATOM 2153 CD2 LEU H 137 17.026 12.15822.157 1.00 14.11 H C ATOM 2154 N VAL H 138 20.524 11.991 18.827 1.0012.73 H N ATOM 2155 CA VAL H 138 21.170 11.715 17.550 1.00 12.09 H CATOM 2156 C VAL H 138 20.216 10.733 16.870 1.00 12.01 H C ATOM 2157 OVAL H 138 19.675 9.836 17.513 1.00 12.12 H O ATOM 2158 CB VAL H 13822.585 11.077 17.720 1.00 13.28 H C ATOM 2159 CG1 VAL H 138 23.55112.094 18.330 1.00 8.61 H C ATOM 2160 CG2 VAL H 138 22.506 9.842 18.6001.00 11.66 H C ATOM 2161 N SER H 139 20.002 10.897 15.573 1.00 12.22 H NATOM 2162 CA SER H 139 19.061 10.041 14.869 1.00 11.00 H C ATOM 2163 CSER H 139 19.462 9.715 13.437 1.00 10.54 H C ATOM 2164 O SER H 13920.324 10.378 12.856 1.00 11.74 H O ATOM 2165 CB SER H 139 17.693 10.72214.870 1.00 11.90 H C ATOM 2166 OG SER H 139 17.823 12.060 14.405 1.009.32 H O ATOM 2167 N GLY H 140 18.818 8.690 12.881 1.00 9.70 H N ATOM2168 CA GLY H 140 19.084 8.269 11.516 1.00 9.30 H C ATOM 2169 C GLY H140 18.579 6.864 11.200 1.00 9.94 H C ATOM 2170 O GLY H 140 18.082 6.14712.076 1.00 9.85 H O ATOM 2171 N TRP H 141 18.698 6.479 9.935 1.00 10.84H N ATOM 2172 CA TRP H 141 18.299 5.149 9.471 1.00 13.57 H C ATOM 2173 CTRP H 141 19.547 4.284 9.307 1.00 14.42 H C ATOM 2174 O TRP H 141 19.5593.338 8.518 1.00 14.11 H O ATOM 2175 CB TRP H 141 17.585 5.251 8.1191.00 11.62 H C ATOM 2176 CG TRP H 141 16.213 5.852 8.198 1.00 9.53 H CATOM 2177 CD1 TRP H 141 15.042 5.194 8.451 1.00 7.95 H C ATOM 2178 CD2TRP H 141 15.868 7.227 7.992 1.00 9.12 H C ATOM 2179 NE1 TRP H 14113.987 6.076 8.407 1.00 10.35 H N ATOM 2180 CE2 TRP H 141 14.465 7.3308.131 1.00 9.30 H C ATOM 2181 CE3 TRP H 141 16.609 8.381 7.700 1.00 6.96H C ATOM 2182 CZ2 TRP H 141 13.784 8.547 7.992 1.00 9.43 H C ATOM 2183CZ3 TRP H 141 15.934 9.590 7.559 1.00 8.75 H C ATOM 2184 CH2 TRP H 14114.531 9.662 7.707 1.00 9.90 H C ATOM 2185 N GLY H 142 20.591 4.62310.059 1.00 16.02 H N ATOM 2186 CA GLY H 142 21.848 3.898 9.988 1.0015.99 H C ATOM 2187 C GLY H 142 21.825 2.514 10.589 1.00 15.07 H C ATOM2188 O GLY H 142 20.767 2.010 10.972 1.00 15.13 H O ATOM 2189 N GLN H143 23.006 1.904 10.672 1.00 16.63 H N ATOM 2190 CA GLN H 143 23.1620.556 11.212 1.00 17.93 H C ATOM 2191 C GLN H 143 22.665 0.409 12.6401.00 20.58 H C ATOM 2192 O GLN H 143 22.882 1.278 13.489 1.00 18.31 H OATOM 2193 CB GLN H 143 24.628 0.110 11.167 1.00 18.10 H C ATOM 2194 CGGLN H 143 25.228 −0.100 9.770 1.00 19.46 H C ATOM 2195 CD GLN H 14325.525 1.199 9.043 1.00 21.99 H C ATOM 2196 OE1 GLN H 143 25.714 2.2429.669 1.00 20.13 H O ATOM 2197 NE2 GLN H 143 25.588 1.137 7.712 1.0020.26 H N ATOM 2198 N LEU H 144 22.003 −0.714 12.898 1.00 21.01 H N ATOM2199 CA LEU H 144 21.481 −1.012 14.221 1.00 23.46 H C ATOM 2200 C LEU H144 22.573 −1.658 15.069 1.00 25.89 H C ATOM 2201 O LEU H 144 22.507−1.642 16.298 1.00 25.66 H O ATOM 2202 CB LEU H 144 20.269 −1.944 14.1011.00 21.41 H C ATOM 2203 CG LEU H 144 19.080 −1.313 13.367 1.00 19.40 HC ATOM 2204 CD1 LEU H 144 17.980 −2.352 13.121 1.00 21.44 H C ATOM 2205CD2 LEU H 144 18.551 −0.157 14.199 1.00 14.43 H C ATOM 2206 N LEU H 14523.574 −2.226 14.400 1.00 27.35 H N ATOM 2207 CA LEU H 145 24.700 −2.87515.067 1.00 32.19 H C ATOM 2208 C LEU H 145 25.976 −2.620 14.267 1.0032.79 H C ATOM 2209 O LEU H 145 25.916 −2.351 13.067 1.00 33.17 H O ATOM2210 CB LEU H 145 24.470 −4.391 15.186 1.00 33.26 H C ATOM 2211 CG LEU H145 23.588 −4.949 16.311 1.00 35.26 H C ATOM 2212 CD1 LEU H 145 22.133−4.554 16.123 1.00 37.31 H C ATOM 2213 CD2 LEU H 145 23.704 −6.45616.313 1.00 36.17 H C ATOM 2214 N ASP H 146 27.124 −2.694 14.934 1.0033.83 H N ATOM 2215 CA ASP H 146 28.404 −2.483 14.266 1.00 35.01 H CATOM 2216 C ASP H 146 28.493 −3.449 13.091 1.00 36.95 H C ATOM 2217 OASP H 146 28.380 −4.661 13.268 1.00 36.80 H O ATOM 2218 CB ASP H 14629.562 −2.750 15.232 1.00 35.30 H C ATOM 2219 CG ASP H 146 30.922 −2.45914.612 1.00 35.18 H C ATOM 2220 OD1 ASP H 146 31.245 −1.297 14.431 1.0033.00 H O ATOM 2221 OD2 ASP H 146 31.652 −3.406 14.310 1.00 36.91 H OATOM 2222 N ARG H 147 28.679 −2.906 11.893 1.00 38.24 H N ATOM 2223 CAARG H 147 28.782 −3.719 10.686 1.00 40.29 H C ATOM 2224 C ARG H 14727.507 −4.535 10.434 1.00 39.24 H C ATOM 2225 O ARG H 147 27.550 −5.6139.842 1.00 40.33 H O ATOM 2226 CB ARG H 147 29.995 −4.651 10.797 1.0043.36 H C ATOM 2227 CG ARG H 147 30.348 −5.385 9.516 1.00 48.53 H C ATOM2228 CD ARG H 147 31.593 −6.237 9.698 1.00 54.02 H C ATOM 2229 NE ARG H147 31.930 −6.977 8.484 1.00 56.36 H N ATOM 2230 CZ ARG H 147 32.980−7.784 8.361 1.00 58.31 H C ATOM 2231 NH1 ARG H 147 33.811 −7.965 9.3811.00 58.01 H N ATOM 2232 NH2 ARG H 147 33.199 −8.414 7.215 1.00 58.04 HN ATOM 2233 N GLY H 149 26.372 −4.009 10.883 1.00 36.85 H N ATOM 2234 CAGLY H 149 25.109 −4.696 10.697 1.00 33.07 H C ATOM 2235 C GLY H 14924.277 −4.049 9.610 1.00 30.38 H C ATOM 2236 O GLY H 149 24.782 −3.2468.826 1.00 29.52 H O ATOM 2237 N ALA H 150 22.997 −4.398 9.562 1.0028.41 H N ATOM 2238 CA ALA H 150 22.091 −3.846 8.561 1.00 26.03 H C ATOM2239 C ALA H 150 21.468 −2.542 9.048 1.00 23.50 H C ATOM 2240 O ALA H150 21.415 −2.283 10.249 1.00 21.67 H O ATOM 2241 CB ALA H 150 21.005−4.850 8.248 1.00 27.18 H C ATOM 2242 N THR H 151 20.986 −1.732 8.1121.00 22.99 H N ATOM 2243 CA THR H 151 20.374 −0.455 8.458 1.00 22.82 H CATOM 2244 C THR H 151 18.923 −0.593 8.925 1.00 22.79 H C ATOM 2245 O THRH 151 18.302 −1.651 8.783 1.00 21.21 H O ATOM 2246 CB THR H 151 20.4500.538 7.278 1.00 23.93 H C ATOM 2247 OG1 THR H 151 19.822 −0.027 6.1221.00 22.56 H O ATOM 2248 CG2 THR H 151 21.903 0.865 6.956 1.00 22.44 H CATOM 2249 N ALA H 152 18.389 0.484 9.493 1.00 20.52 H N ATOM 2250 CA ALAH 152 17.025 0.474 10.005 1.00 18.60 H C ATOM 2251 C ALA H 152 15.9790.962 9.011 1.00 16.25 H C ATOM 2252 O ALA H 152 16.218 1.883 8.237 1.0016.12 H O ATOM 2253 CB ALA H 152 16.951 1.303 11.280 1.00 18.25 H C ATOM2254 N LEU H 153 14.811 0.332 9.045 1.00 15.23 H N ATOM 2255 CA LEU H153 13.713 0.707 8.169 1.00 15.57 H C ATOM 2256 C LEU H 153 12.954 1.8818.754 1.00 14.76 H C ATOM 2257 O LEU H 153 12.443 2.720 8.021 1.00 17.16H O ATOM 2258 CB LEU H 153 12.770 −0.479 7.962 1.00 15.57 H C ATOM 2259CG LEU H 153 13.349 −1.531 7.015 1.00 16.60 H C ATOM 2260 CD1 LEU H 15312.575 −2.847 7.125 1.00 16.63 H C ATOM 2261 CD2 LEU H 153 13.302 −0.9785.602 1.00 15.24 H C ATOM 2262 N GLU H 154 12.871 1.933 10.079 1.0015.00 H N ATOM 2263 CA GLU H 154 12.182 3.025 10.755 1.00 15.61 H C ATOM2264 C GLU H 154 13.198 3.936 11.431 1.00 14.97 H C ATOM 2265 O GLU H154 14.143 3.465 12.070 1.00 15.21 H O ATOM 2266 CB GLU H 154 11.2012.482 11.789 1.00 14.17 H C ATOM 2267 CG GLU H 154 9.877 2.027 11.2061.00 20.51 H C ATOM 2268 CD GLU H 154 8.914 1.551 12.274 1.00 23.96 H CATOM 2269 OE1 GLU H 154 9.164 0.504 12.851 1.00 23.53 H O ATOM 2270 OE2GLU H 154 7.919 2.249 12.535 1.00 27.22 H O ATOM 2271 N LEU H 155 13.0005.241 11.279 1.00 14.72 H N ATOM 2272 CA LEU H 155 13.900 6.234 11.8641.00 13.82 H C ATOM 2273 C LEU H 155 14.157 5.954 13.336 1.00 12.35 H CATOM 2274 O LEU H 155 13.223 5.883 14.127 1.00 13.95 H O ATOM 2275 CBLEU H 155 13.304 7.635 11.725 1.00 14.43 H C ATOM 2276 CG LEU H 15514.144 8.775 12.315 1.00 13.63 H C ATOM 2277 CD1 LEU H 155 15.464 8.86811.565 1.00 13.84 H C ATOM 2278 CD2 LEU H 155 13.380 10.088 12.210 1.0013.06 H C ATOM 2279 N MET H 156 15.424 5.805 13.701 1.00 12.83 H N ATOM2280 CA MET H 156 15.798 5.542 15.087 1.00 12.93 H C ATOM 2281 C MET H156 16.366 6.812 15.739 1.00 12.73 H C ATOM 2282 O MET H 156 16.8717.700 15.054 1.00 13.04 H O ATOM 2283 CB MET H 156 16.841 4.421 15.1501.00 12.00 H C ATOM 2284 CG MET H 156 16.461 3.125 14.429 1.00 12.49 H CATOM 2285 SD MET H 156 15.054 2.200 15.133 1.00 13.73 H S ATOM 2286 CEMET H 156 15.766 1.648 16.690 1.00 12.82 H C ATOM 2287 N VAL H 15716.292 6.883 17.066 1.00 12.85 H N ATOM 2288 CA VAL H 157 16.779 8.03717.813 1.00 11.88 H C ATOM 2289 C VAL H 157 17.463 7.558 19.098 1.0013.44 H C ATOM 2290 O VAL H 157 17.127 6.499 19.642 1.00 12.26 H O ATOM2291 CB VAL H 157 15.606 9.020 18.126 1.00 9.61 H C ATOM 2292 CG1 VAL H157 14.621 8.382 19.074 1.00 9.52 H C ATOM 2293 CG2 VAL H 157 16.14210.337 18.685 1.00 11.73 H C ATOM 2294 N LEU H 158 18.425 8.343 19.5741.00 12.79 H N ATOM 2295 CA LEU H 158 19.202 7.999 20.758 1.00 11.41 H CATOM 2296 C LEU H 158 19.660 9.223 21.545 1.00 13.56 H C ATOM 2297 O LEUH 158 20.119 10.215 20.963 1.00 10.13 H O ATOM 2298 CB LEU H 158 20.4447.215 20.331 1.00 12.58 H C ATOM 2299 CG LEU H 158 21.465 6.879 21.4141.00 11.97 H C ATOM 2300 CD1 LEU H 158 20.871 5.843 22.360 1.00 11.50 HC ATOM 2301 CD2 LEU H 158 22.740 6.350 20.770 1.00 11.54 H C ATOM 2302 NASN H 159 19.547 9.138 22.869 1.00 11.48 H N ATOM 2303 CA ASN H 15919.973 10.216 23.749 1.00 13.66 H C ATOM 2304 C ASN H 159 21.419 9.90824.142 1.00 12.37 H C ATOM 2305 O ASN H 159 21.701 8.835 24.673 1.0013.12 H O ATOM 2306 CB ASN H 159 19.092 10.254 25.004 1.00 15.32 H CATOM 2307 CG ASN H 159 19.000 11.643 25.621 1.00 18.58 H C ATOM 2308 OD1ASN H 159 18.609 11.791 26.783 1.00 19.52 H O ATOM 2309 ND2 ASN H 15919.341 12.668 24.843 1.00 17.35 H N ATOM 2310 N VAL H 160 22.331 10.83523.867 1.00 11.23 H N ATOM 2311 CA VAL H 160 23.741 10.644 24.196 1.0010.26 H C ATOM 2312 C VAL H 160 24.309 11.844 24.952 1.00 11.62 H C ATOM2313 O VAL H 160 23.965 12.989 24.658 1.00 11.36 H O ATOM 2314 CB VAL H160 24.608 10.425 22.926 1.00 11.37 H C ATOM 2315 CG1 VAL H 160 24.1759.147 22.200 1.00 9.21 H C ATOM 2316 CG2 VAL H 160 24.506 11.650 21.9891.00 7.47 H C ATOM 2317 N PRO H 161 25.183 11.590 25.947 1.00 10.82 H NATOM 2318 CA PRO H 161 25.804 12.652 26.746 1.00 11.11 H C ATOM 2319 CPRO H 161 27.055 13.199 26.058 1.00 10.16 H C ATOM 2320 O PRO H 16127.822 12.458 25.445 1.00 9.67 H O ATOM 2321 CB PRO H 161 26.129 11.94428.058 1.00 10.26 H C ATOM 2322 CG PRO H 161 26.562 10.594 27.575 1.0010.20 H C ATOM 2323 CD PRO H 161 25.505 10.264 26.511 1.00 11.31 H CATOM 2324 N ARG H 162 27.268 14.499 26.185 1.00 10.55 H N ATOM 2325 CAARG H 162 28.411 15.145 25.560 1.00 10.54 H C ATOM 2326 C ARG H 16229.639 15.171 26.474 1.00 11.25 H C ATOM 2327 O ARG H 162 29.515 15.15827.701 1.00 13.29 H O ATOM 2328 CB ARG H 162 28.004 16.564 25.152 1.0011.25 H C ATOM 2329 CG ARG H 162 29.082 17.391 24.464 1.00 12.83 H CATOM 2330 CD ARG H 162 28.483 18.669 23.889 1.00 9.42 H C ATOM 2331 NEARG H 162 29.498 19.534 23.303 1.00 9.59 H N ATOM 2332 CZ ARG H 16229.236 20.576 22.520 1.00 11.68 H C ATOM 2333 NH1 ARG H 162 27.97920.886 22.217 1.00 11.81 H N ATOM 2334 NH2 ARG H 162 30.232 21.31822.047 1.00 12.43 H N ATOM 2335 N LEU H 163 30.825 15.178 25.872 1.009.08 H N ATOM 2336 CA LEU H 163 32.062 15.230 26.636 1.00 10.57 H C ATOM2337 C LEU H 163 32.991 16.323 26.127 1.00 11.95 H C ATOM 2338 O LEU H163 33.074 16.570 24.923 1.00 10.27 H O ATOM 2339 CB LEU H 163 32.83513.907 26.548 1.00 12.13 H C ATOM 2340 CG LEU H 163 32.369 12.650 27.2781.00 12.88 H C ATOM 2341 CD1 LEU H 163 31.177 12.034 26.547 1.00 12.78 HC ATOM 2342 CD2 LEU H 163 33.540 11.658 27.336 1.00 14.29 H C ATOM 2343N MET H 164 33.677 16.990 27.047 1.00 11.82 H N ATOM 2344 CA MET H 16434.654 17.980 26.633 1.00 12.80 H C ATOM 2345 C MET H 164 35.782 17.10926.081 1.00 12.63 H C ATOM 2346 O MET H 164 35.980 15.977 26.532 1.0010.67 H O ATOM 2347 CB MET H 164 35.107 18.825 27.822 1.00 14.08 H CATOM 2348 CG MET H 164 34.020 19.805 28.259 1.00 18.16 H C ATOM 2349 SDMET H 164 34.564 21.069 29.400 1.00 22.97 H S ATOM 2350 CE MET H 16435.402 22.150 28.252 1.00 19.99 H C ATOM 2351 N THR H 165 36.504 17.62125.095 1.00 12.59 H N ATOM 2352 CA THR H 165 37.554 16.849 24.451 1.0015.62 H C ATOM 2353 C THR H 165 38.629 16.275 25.375 1.00 16.25 H C ATOM2354 O THR H 165 39.064 15.143 25.186 1.00 15.20 H O ATOM 2355 CB THR H165 38.172 17.679 23.320 1.00 17.38 H C ATOM 2356 OG1 THR H 165 37.11218.103 22.452 1.00 17.32 H O ATOM 2357 CG2 THR H 165 39.175 16.85522.510 1.00 14.61 H C ATOM 2358 N GLN H 166 39.048 17.036 26.378 1.0016.53 H N ATOM 2359 CA GLN H 166 40.055 16.541 27.310 1.00 17.06 H CATOM 2360 C GLN H 166 39.549 15.231 27.923 1.00 17.05 H C ATOM 2361 OGLN H 166 40.284 14.250 28.008 1.00 16.97 H O ATOM 2362 CB GLN H 16640.316 17.585 28.400 1.00 16.34 H C ATOM 2363 CG GLN H 166 41.362 17.19629.432 1.00 18.36 H C ATOM 2364 CD GLN H 166 41.681 18.350 30.373 1.0018.67 H C ATOM 2365 OE1 GLN H 166 42.310 19.329 29.973 1.00 22.60 H OATOM 2366 NE2 GLN H 166 41.228 18.249 31.618 1.00 14.45 H N ATOM 2367 NASP H 167 38.290 15.217 28.347 1.00 17.30 H N ATOM 2368 CA ASP H 16737.707 14.010 28.916 1.00 17.76 H C ATOM 2369 C ASP H 167 37.628 12.89327.876 1.00 17.98 H C ATOM 2370 O ASP H 167 37.922 11.739 28.182 1.0018.09 H O ATOM 2371 CB ASP H 167 36.302 14.282 29.456 1.00 18.74 H CATOM 2372 CG ASP H 167 36.313 15.086 30.729 1.00 18.60 H C ATOM 2373 OD1ASP H 167 37.056 14.726 31.625 1.00 19.37 H O ATOM 2374 OD2 ASP H 16735.569 16.071 30.818 1.00 20.49 H O ATOM 2375 N CYS H 168 37.226 13.22726.651 1.00 17.56 H N ATOM 2376 CA CYS H 168 37.114 12.210 25.608 1.0018.06 H C ATOM 2377 C CYS H 168 38.449 11.496 25.398 1.00 18.33 H C ATOM2378 O CYS H 168 38.508 10.270 25.404 1.00 17.46 H O ATOM 2379 CB CYS H168 36.658 12.829 24.281 1.00 17.54 H C ATOM 2380 SG CYS H 168 36.25311.592 23.003 1.00 18.27 H S ATOM 2381 N LEU H 169 39.511 12.271 25.2021.00 18.38 H N ATOM 2382 CA LEU H 169 40.843 11.711 24.990 1.00 22.32 HC ATOM 2383 C LEU H 169 41.294 10.864 26.175 1.00 23.09 H C ATOM 2384 OLEU H 169 41.797 9.757 25.995 1.00 23.96 H O ATOM 2385 CB LEU H 16941.861 12.830 24.748 1.00 22.08 H C ATOM 2386 CG LEU H 169 41.665 13.64923.471 1.00 24.49 H C ATOM 2387 CD1 LEU H 169 42.705 14.766 23.403 1.0024.94 H C ATOM 2388 CD2 LEU H 169 41.779 12.733 22.260 1.00 23.41 H CATOM 2389 N GLN H 170 41.103 11.377 27.386 1.00 22.94 H N ATOM 2390 CAGLN H 170 41.508 10.651 28.584 1.00 24.75 H C ATOM 2391 C GLN H 17040.732 9.350 28.756 1.00 26.16 H C ATOM 2392 O GLN H 170 41.298 8.33729.161 1.00 26.39 H O ATOM 2393 CB GLN H 170 41.333 11.532 29.837 1.0021.09 H C ATOM 2394 CG GLN H 170 42.137 12.840 29.793 1.00 20.61 H CATOM 2395 CD GLN H 170 42.114 13.623 31.103 1.00 19.91 H C ATOM 2396 OE1GLN H 170 41.153 13.560 31.874 1.00 19.12 H O ATOM 2397 NE2 GLN H 17043.174 14.382 31.348 1.00 16.44 H N ATOM 2398 N GLN H 170A 39.442 9.37928.432 1.00 26.53 H N ATOM 2399 CA GLN H 170A 38.576 8.210 28.572 1.0026.34 H C ATOM 2400 C GLN H 170A 38.536 7.266 27.371 1.00 26.09 H C ATOM2401 O GLN H 170A 37.795 6.288 27.386 1.00 26.50 H O ATOM 2402 CB GLN H170A 37.146 8.655 28.884 1.00 28.29 H C ATOM 2403 CG GLN H 170A 36.9579.298 30.236 1.00 30.52 H C ATOM 2404 CD GLN H 170A 35.513 9.682 30.4781.00 34.79 H C ATOM 2405 OE1 GLN H 170A 34.602 8.867 30.290 1.00 37.17 HO ATOM 2406 NE2 GLN H 170A 35.290 10.921 30.904 1.00 34.78 H N ATOM 2407N SER H 170B 39.317 7.549 26.336 1.00 26.18 H N ATOM 2408 CA SER H 170B39.317 6.696 25.159 1.00 28.66 H C ATOM 2409 C SER H 170B 40.585 5.84825.055 1.00 31.18 H C ATOM 2410 O SER H 170B 41.643 6.231 25.552 1.0029.81 H O ATOM 2411 CB SER H 170B 39.153 7.544 23.890 1.00 27.91 H CATOM 2412 OG SER H 170B 37.912 8.239 23.886 1.00 24.13 H O ATOM 2413 NARG H 170C 40.459 4.688 24.417 1.00 33.34 H N ATOM 2414 CA ARG H 170C41.579 3.777 24.211 1.00 36.91 H C ATOM 2415 C ARG H 170C 42.471 4.32323.102 1.00 38.48 H C ATOM 2416 O ARG H 170C 42.078 4.341 21.939 1.0039.23 H O ATOM 2417 CB ARG H 170C 41.059 2.395 23.805 1.00 37.94 H CATOM 2418 CG ARG H 170C 40.558 1.530 24.947 1.00 38.36 H C ATOM 2419 CDARG H 170C 41.710 0.756 25.572 1.00 39.49 H C ATOM 2420 NE ARG H 170C42.369 −0.108 24.592 1.00 39.64 H N ATOM 2421 CZ ARG H 170C 41.864−1.246 24.122 1.00 40.03 H C ATOM 2422 NH1 ARG H 170C 40.684 −1.68624.540 1.00 41.69 H N ATOM 2423 NH2 ARG H 170C 42.540 −1.941 23.217 1.0041.52 H N ATOM 2424 N LYS H 170D 43.670 4.765 23.459 1.00 41.25 H N ATOM2425 CA LYS H 170D 44.605 5.306 22.472 1.00 43.27 H C ATOM 2426 C LYS H170D 44.971 4.266 21.415 1.00 44.63 H C ATOM 2427 O LYS H 170D 45.3143.137 21.752 1.00 45.60 H O ATOM 2428 CB LYS H 170D 45.876 5.790 23.1701.00 44.06 H C ATOM 2429 CG LYS H 170D 45.660 6.974 24.098 1.00 43.63 HC ATOM 2430 CD LYS H 170D 45.336 8.243 23.320 1.00 43.73 H C ATOM 2431CE LYS H 170D 44.179 8.998 23.957 1.00 42.88 H C ATOM 2432 NZ LYS H 170D42.919 8.196 23.891 1.00 44.55 H N ATOM 2433 N VAL H 170E 44.897 4.64720.141 1.00 45.92 H N ATOM 2434 CA VAL H 170E 45.229 3.737 19.050 1.0047.38 H C ATOM 2435 C VAL H 170E 46.174 4.403 18.038 1.00 48.37 H C ATOM2436 O VAL H 170E 46.307 5.628 18.008 1.00 48.59 H O ATOM 2437 CB VAL H170E 43.955 3.237 18.317 1.00 48.27 H C ATOM 2438 CG1 VAL H 170E 43.0532.478 19.283 1.00 48.47 H C ATOM 2439 CG2 VAL H 170E 43.195 4.398 17.7211.00 50.40 H C ATOM 2440 N GLY H 170F 46.828 3.580 17.220 1.00 49.26 H NATOM 2441 CA GLY H 170F 47.778 4.055 16.227 1.00 49.68 H C ATOM 2442 CGLY H 170F 47.456 5.293 15.409 1.00 49.19 H C ATOM 2443 O GLY H 170F47.643 6.420 15.869 1.00 49.83 H O ATOM 2444 N ASP H 170G 46.988 5.08114.181 1.00 49.28 H N ATOM 2445 CA ASP H 170G 46.666 6.176 13.262 1.0048.00 H C ATOM 2446 C ASP H 170G 45.293 6.803 13.484 1.00 44.35 H C ATOM2447 O ASP H 170G 44.613 7.177 12.527 1.00 44.28 H O ATOM 2448 CB ASP H170G 46.771 5.684 11.815 1.00 52.87 H C ATOM 2449 CG ASP H 170G 48.2065.571 11.341 1.00 56.19 H C ATOM 2450 OD1 ASP H 170G 48.987 4.862 11.9811.00 59.14 H O ATOM 2451 OD2 ASP H 170G 48.545 6.193 10.325 1.00 58.70 HO ATOM 2452 N SER H 170H 44.899 6.933 14.745 1.00 39.99 H N ATOM 2453 CASER H 170H 43.613 7.524 15.084 1.00 36.53 H C ATOM 2454 C SER H 170H43.583 9.003 14.727 1.00 32.15 H C ATOM 2455 O SER H 170H 44.501 9.74715.056 1.00 31.87 H O ATOM 2456 CB SER H 170H 43.337 7.364 16.579 1.0037.95 H C ATOM 2457 OG SER H 170H 42.120 7.987 16.949 1.00 42.60 H OATOM 2458 N PRO H 170I 42.529 9.442 14.026 1.00 28.54 H N ATOM 2459 CAPRO H 170I 42.433 10.856 13.660 1.00 26.44 H C ATOM 2460 C PRO H 170I42.405 11.701 14.931 1.00 25.04 H C ATOM 2461 O PRO H 170I 41.964 11.23915.981 1.00 24.79 H O ATOM 2462 CB PRO H 170I 41.112 10.921 12.900 1.0024.88 H C ATOM 2463 CG PRO H 170I 41.032 9.575 12.255 1.00 26.28 H CATOM 2464 CD PRO H 170I 41.466 8.658 13.376 1.00 26.49 H C ATOM 2465 NASN H 175 42.890 12.930 14.842 1.00 24.55 H N ATOM 2466 CA ASN H 17542.884 13.820 15.994 1.00 24.55 H C ATOM 2467 C ASN H 175 41.484 14.37616.174 1.00 21.18 H C ATOM 2468 O ASN H 175 40.733 14.509 15.211 1.0019.35 H O ATOM 2469 CB ASN H 175 43.839 15.004 15.788 1.00 26.79 H CATOM 2470 CG ASN H 175 45.269 14.576 15.576 1.00 30.83 H C ATOM 2471 OD1ASN H 175 45.829 13.823 16.370 1.00 32.43 H O ATOM 2472 ND2 ASN H 17545.876 15.064 14.499 1.00 33.68 H N ATOM 2473 N ILE H 176 41.140 14.69517.414 1.00 18.30 H N ATOM 2474 CA ILE H 176 39.852 15.290 17.716 1.0017.01 H C ATOM 2475 C ILE H 176 40.181 16.773 17.786 1.00 17.25 H C ATOM2476 O ILE H 176 40.800 17.232 18.740 1.00 18.43 H O ATOM 2477 CB ILE H176 39.306 14.807 19.077 1.00 16.65 H C ATOM 2478 CG1 ILE H 176 39.18613.277 19.073 1.00 15.60 H C ATOM 2479 CG2 ILE H 176 37.935 15.43719.343 1.00 13.67 H C ATOM 2480 CD1 ILE H 176 38.827 12.685 20.411 1.0017.27 H C ATOM 2481 N THR H 177 39.784 17.521 16.764 1.00 16.30 H N ATOM2482 CA THR H 177 40.094 18.945 16.712 1.00 15.04 H C ATOM 2483 C THR H177 39.060 19.829 17.400 1.00 14.07 H C ATOM 2484 O THR H 177 38.10719.344 18.006 1.00 13.41 H O ATOM 2485 CB THR H 177 40.227 19.419 15.2581.00 16.10 H C ATOM 2486 OG1 THR H 177 38.926 19.445 14.655 1.00 16.94 HO ATOM 2487 CG2 THR H 177 41.149 18.479 14.460 1.00 12.71 H C ATOM 2488N GLU H 178 39.266 21.138 17.305 1.00 13.19 H N ATOM 2489 CA GLU H 17838.351 22.106 17.893 1.00 14.78 H C ATOM 2490 C GLU H 178 37.062 22.18817.074 1.00 13.86 H C ATOM 2491 O GLU H 178 36.104 22.847 17.478 1.0012.84 H O ATOM 2492 CB GLU H 178 39.009 23.490 17.955 1.00 18.37 H CATOM 2493 CG GLU H 178 39.254 24.129 16.596 1.00 20.75 H C ATOM 2494 CDGLU H 178 40.674 23.943 16.096 1.00 27.62 H C ATOM 2495 OE1 GLU H 17841.148 22.778 16.008 1.00 27.54 H O ATOM 2496 OE2 GLU H 178 41.31724.969 15.785 1.00 30.43 H O ATOM 2497 N TYR H 179 37.044 21.524 15.9211.00 12.57 H N ATOM 2498 CA TYR H 179 35.868 21.517 15.056 1.00 11.69 HC ATOM 2499 C TYR H 179 35.042 20.248 15.265 1.00 11.04 H C ATOM 2500 OTYR H 179 34.189 19.910 14.444 1.00 11.12 H O ATOM 2501 CB TYR H 17936.317 21.637 13.594 1.00 12.21 H C ATOM 2502 CG TYR H 179 37.076 22.92413.342 1.00 15.01 H C ATOM 2503 CD1 TYR H 179 36.406 24.148 13.311 1.0013.28 H C ATOM 2504 CD2 TYR H 179 38.466 22.927 13.211 1.00 13.16 H CATOM 2505 CE1 TYR H 179 37.090 25.344 13.163 1.00 15.33 H C ATOM 2506CE2 TYR H 179 39.169 24.124 13.062 1.00 16.25 H C ATOM 2507 CZ TYR H 17938.468 25.329 13.043 1.00 17.14 H C ATOM 2508 OH TYR H 179 39.134 26.51912.935 1.00 17.38 H O ATOM 2509 N MET H 180 35.289 19.567 16.383 1.0011.28 H N ATOM 2510 CA MET H 180 34.607 18.319 16.711 1.00 10.08 H CATOM 2511 C MET H 180 34.345 18.230 18.210 1.00 10.42 H C ATOM 2512 OMET H 180 34.873 19.014 18.992 1.00 11.63 H O ATOM 2513 CB MET H 18035.498 17.122 16.359 1.00 10.13 H C ATOM 2514 CG MET H 180 36.249 17.19115.046 1.00 11.90 H C ATOM 2515 SD MET H 180 37.417 15.806 14.948 1.0013.02 H S ATOM 2516 CE MET H 180 38.056 16.055 13.327 1.00 10.31 H CATOM 2517 N PHE H 181 33.544 17.246 18.603 1.00 10.40 H N ATOM 2518 CAPHE H 181 33.276 16.987 20.012 1.00 10.41 H C ATOM 2519 C PHE H 18132.745 15.564 20.107 1.00 11.92 H C ATOM 2520 O PHE H 181 32.119 15.07019.167 1.00 11.21 H O ATOM 2521 CB PHE H 181 32.293 18.010 20.600 1.0010.04 H C ATOM 2522 CG PHE H 181 30.857 17.822 20.179 1.00 11.23 H CATOM 2523 CD1 PHE H 181 30.057 16.852 20.784 1.00 9.00 H C ATOM 2524 CD2PHE H 181 30.292 18.650 19.210 1.00 10.30 H C ATOM 2525 CE1 PHE H 18128.712 16.711 20.434 1.00 10.61 H C ATOM 2526 CE2 PHE H 181 28.94118.518 18.848 1.00 9.40 H C ATOM 2527 CZ PHE H 181 28.152 17.548 19.4641.00 9.56 H C ATOM 2528 N CYS H 182 33.030 14.892 21.217 1.00 11.17 H NATOM 2529 CA CYS H 182 32.576 13.525 21.408 1.00 13.43 H C ATOM 2530 CCYS H 182 31.306 13.494 22.220 1.00 12.56 H C ATOM 2531 O CYS H 18231.047 14.379 23.040 1.00 13.75 H O ATOM 2532 CB CYS H 182 33.605 12.68522.166 1.00 14.35 H C ATOM 2533 SG CYS H 182 35.315 12.691 21.563 1.0016.95 H S ATOM 2534 N ALA H 183 30.530 12.445 22.005 1.00 10.97 H N ATOM2535 CA ALA H 183 29.290 12.254 22.731 1.00 12.15 H C ATOM 2536 C ALA H183 28.980 10.769 22.670 1.00 11.48 H C ATOM 2537 O ALA H 183 29.32510.102 21.696 1.00 13.04 H O ATOM 2538 CB ALA H 183 28.166 13.066 22.0881.00 10.31 H C ATOM 2539 N GLY H 184A 28.352 10.244 23.714 1.00 11.66 HN ATOM 2540 CA GLY H 184A 28.016 8.835 23.712 1.00 12.38 H C ATOM 2541 CGLY H 184A 28.474 8.038 24.916 1.00 13.73 H C ATOM 2542 O GLY H 184A28.543 8.545 26.041 1.00 13.45 H O ATOM 2543 N TYR H 184 28.793 6.77324.667 1.00 14.78 H N ATOM 2544 CA TYR H 184 29.217 5.864 25.720 1.0014.94 H C ATOM 2545 C TYR H 184 30.395 5.029 25.250 1.00 15.46 H C ATOM2546 O TYR H 184 30.509 4.702 24.070 1.00 16.06 H O ATOM 2547 CB TYR H184 28.065 4.935 26.112 1.00 16.53 H C ATOM 2548 CG TYR H 184 26.7925.637 26.533 1.00 18.74 H C ATOM 2549 CD1 TYR H 184 25.937 6.206 25.5891.00 18.37 H C ATOM 2550 CD2 TYR H 184 26.443 5.731 27.878 1.00 20.30 HC ATOM 2551 CE1 TYR H 184 24.772 6.847 25.973 1.00 19.02 H C ATOM 2552CE2 TYR H 184 25.277 6.371 28.273 1.00 19.18 H C ATOM 2553 CZ TYR H 18424.448 6.925 27.317 1.00 19.19 H C ATOM 2554 OH TYR H 184 23.285 7.54227.699 1.00 21.68 H O ATOM 2555 N SER H 185 31.267 4.681 26.185 1.0015.70 H N ATOM 2556 CA SER H 185 32.450 3.891 25.882 1.00 15.49 H C ATOM2557 C SER H 185 32.314 2.426 26.309 1.00 16.42 H C ATOM 2558 O SER H185 33.294 1.680 26.293 1.00 16.49 H O ATOM 2559 CB SER H 185 33.6554.506 26.579 1.00 15.34 H C ATOM 2560 OG SER H 185 33.478 4.459 27.9841.00 15.56 H O ATOM 2561 N ASP H 186 31.110 2.013 26.691 1.00 17.79 H NATOM 2562 CA ASP H 186 30.898 0.633 27.116 1.00 20.64 H C ATOM 2563 CASP H 186 30.358 −0.274 26.006 1.00 20.60 H C ATOM 2564 O ASP H 18629.934 −1.397 26.268 1.00 20.87 H O ATOM 2565 CB ASP H 186 29.962 0.58928.330 1.00 20.43 H C ATOM 2566 CG ASP H 186 28.576 1.098 28.019 1.0021.02 H C ATOM 2567 OD1 ASP H 186 28.330 1.483 26.884 1.00 21.60 H OATOM 2568 OD2 ASP H 186 27.750 1.103 28.921 1.00 21.42 H O ATOM 2569 NGLY H 187 30.373 0.230 24.773 1.00 21.14 H N ATOM 2570 CA GLY H 18729.914 −0.531 23.625 1.00 20.04 H C ATOM 2571 C GLY H 187 28.424 −0.78023.493 1.00 21.04 H C ATOM 2572 O GLY H 187 28.022 −1.702 22.789 1.0022.73 H O ATOM 2573 N SER H 188A 27.597 0.046 24.126 1.00 20.16 H N ATOM2574 CA SER H 188A 26.153 −0.151 24.068 1.00 18.78 H C ATOM 2575 C SER H188A 25.337 0.830 23.225 1.00 17.55 H C ATOM 2576 O SER H 188A 24.2980.457 22.686 1.00 18.92 H O ATOM 2577 CB SER H 188A 25.582 −0.127 25.4821.00 18.59 H C ATOM 2578 OG SER H 188A 25.675 1.186 26.011 1.00 20.17 HO ATOM 2579 N LYS H 188 25.786 2.076 23.118 1.00 17.33 H N ATOM 2580 CALYS H 188 25.020 3.091 22.390 1.00 15.93 H C ATOM 2581 C LYS H 18825.889 4.084 21.610 1.00 15.78 H C ATOM 2582 O LYS H 188 26.883 4.59622.133 1.00 14.09 H O ATOM 2583 CB LYS H 188 24.140 3.847 23.388 1.0015.97 H C ATOM 2584 CG LYS H 188 23.127 2.967 24.114 1.00 17.40 H C ATOM2585 CD LYS H 188 22.386 3.732 25.199 1.00 18.22 H C ATOM 2586 CE LYS H188 23.253 3.944 26.424 1.00 19.93 H C ATOM 2587 NZ LYS H 188 23.5482.666 27.142 1.00 23.44 H N ATOM 2588 N ASP H 189 25.487 4.381 20.3751.00 14.78 H N ATOM 2589 CA ASP H 189 26.254 5.283 19.517 1.00 14.89 H CATOM 2590 C ASP H 189 25.516 5.427 18.179 1.00 15.27 H C ATOM 2591 O ASPH 189 24.557 4.698 17.911 1.00 12.95 H O ATOM 2592 CB ASP H 189 27.6394.640 19.305 1.00 15.17 H C ATOM 2593 CG ASP H 189 28.650 5.548 18.6061.00 14.51 H C ATOM 2594 OD1 ASP H 189 28.434 6.750 18.465 1.00 13.62 HO ATOM 2595 OD2 ASP H 189 29.685 5.019 18.219 1.00 13.36 H O ATOM 2596 NSER H 190 25.930 6.393 17.363 1.00 12.60 H N ATOM 2597 CA SER H 19025.358 6.542 16.036 1.00 12.63 H C ATOM 2598 C SER H 190 26.323 5.71515.176 1.00 14.47 H C ATOM 2599 O SER H 190 27.309 5.184 15.697 1.0014.59 H O ATOM 2600 CB SER H 190 25.337 8.012 15.595 1.00 12.32 H C ATOM2601 OG SER H 190 26.590 8.641 15.775 1.00 16.00 H O ATOM 2602 N CYS H191 26.063 5.592 13.879 1.00 16.70 H N ATOM 2603 CA CYS H 191 26.9324.786 13.023 1.00 18.01 H C ATOM 2604 C CYS H 191 27.094 5.424 11.6511.00 18.15 H C ATOM 2605 O CYS H 191 26.502 6.469 11.374 1.00 18.84 H OATOM 2606 CB CYS H 191 26.336 3.376 12.898 1.00 21.90 H C ATOM 2607 SGCYS H 191 27.470 2.046 12.380 1.00 30.15 H S ATOM 2608 N LYS H 19227.898 4.791 10.800 1.00 16.09 H N ATOM 2609 CA LYS H 192 28.172 5.2719.446 1.00 17.53 H C ATOM 2610 C LYS H 192 26.934 5.717 8.668 1.00 15.62H C ATOM 2611 O LYS H 192 26.914 6.803 8.097 1.00 13.65 H O ATOM 2612 CBLYS H 192 28.898 4.186 8.638 1.00 21.05 H C ATOM 2613 CG LYS H 19230.199 3.698 9.262 1.00 26.03 H C ATOM 2614 CD LYS H 192 30.964 2.7668.330 1.00 30.74 H C ATOM 2615 CE LYS H 192 30.199 1.481 8.048 1.0035.28 H C ATOM 2616 NZ LYS H 192 30.941 0.599 7.093 1.00 36.87 H N ATOM2617 N GLY H 193 25.910 4.872 8.635 1.00 15.41 H N ATOM 2618 CA GLY H193 24.698 5.207 7.912 1.00 14.29 H C ATOM 2619 C GLY H 193 23.928 6.3928.471 1.00 14.66 H C ATOM 2620 O GLY H 193 23.014 6.898 7.822 1.00 13.96H O ATOM 2621 N ASP H 194 24.287 6.836 9.673 1.00 13.02 H N ATOM 2622 CAASP H 194 23.627 7.976 10.304 1.00 11.92 H C ATOM 2623 C ASP H 19424.319 9.299 9.972 1.00 11.87 H C ATOM 2624 O ASP H 194 23.795 10.37910.273 1.00 10.97 H O ATOM 2625 CB ASP H 194 23.585 7.780 11.821 1.0011.84 H C ATOM 2626 CG ASP H 194 22.824 6.530 12.223 1.00 12.55 H C ATOM2627 OD1 ASP H 194 21.676 6.411 11.836 1.00 11.16 H O ATOM 2628 OD2 ASPH 194 23.389 5.684 12.923 1.00 10.92 H O ATOM 2629 N SER H 195 25.4929.201 9.348 1.00 10.97 H N ATOM 2630 CA SER H 195 26.290 10.359 8.9451.00 11.04 H C ATOM 2631 C SER H 195 25.454 11.500 8.379 1.00 11.57 H CATOM 2632 O SER H 195 24.571 11.285 7.545 1.00 10.28 H O ATOM 2633 CBSER H 195 27.316 9.943 7.890 1.00 9.93 H C ATOM 2634 OG SER H 195 28.2609.039 8.425 1.00 14.11 H O ATOM 2635 N GLY H 196 25.753 12.717 8.8241.00 12.35 H N ATOM 2636 CA GLY H 196 25.028 13.884 8.348 1.00 12.23 H CATOM 2637 C GLY H 196 23.805 14.182 9.189 1.00 13.45 H C ATOM 2638 O GLYH 196 23.259 15.286 9.146 1.00 13.77 H O ATOM 2639 N GLY H 197 23.38313.187 9.962 1.00 13.04 H N ATOM 2640 CA GLY H 197 22.222 13.334 10.8071.00 13.77 H C ATOM 2641 C GLY H 197 22.427 14.322 11.934 1.00 14.43 H CATOM 2642 O GLY H 197 23.558 14.645 12.302 1.00 15.21 H O ATOM 2643 NPRO H 198 21.327 14.806 12.516 1.00 13.56 H N ATOM 2644 CA PRO H 19821.315 15.772 13.615 1.00 13.40 H C ATOM 2645 C PRO H 198 21.761 15.26314.981 1.00 11.88 H C ATOM 2646 O PRO H 198 21.559 14.102 15.330 1.0011.73 H O ATOM 2647 CB PRO H 198 19.847 16.220 13.688 1.00 12.32 H CATOM 2648 CG PRO H 198 19.183 15.624 12.464 1.00 16.84 H C ATOM 2649 CDPRO H 198 19.960 14.396 12.164 1.00 14.30 H C ATOM 2650 N HIS H 19922.378 16.166 15.730 1.00 10.39 H N ATOM 2651 CA HIS H 199 22.775 15.95417.116 1.00 10.13 H C ATOM 2652 C HIS H 199 22.028 17.189 17.599 1.0010.86 H C ATOM 2653 O HIS H 199 22.509 18.312 17.426 1.00 10.19 H O ATOM2654 CB HIS H 199 24.284 16.121 17.322 1.00 11.26 H C ATOM 2655 CG HIS H199 24.698 16.134 18.765 1.00 9.49 H C ATOM 2656 ND1 HIS H 199 24.60517.258 19.556 1.00 7.80 H N ATOM 2657 CD2 HIS H 199 25.174 15.151 19.5671.00 9.62 H C ATOM 2658 CE1 HIS H 199 25.006 16.970 20.782 1.00 9.46 H CATOM 2659 NE2 HIS H 199 25.356 15.698 20.816 1.00 10.16 H N ATOM 2660 NALA H 200 20.826 16.979 18.140 1.00 11.28 H N ATOM 2661 CA ALA H 20019.964 18.076 18.578 1.00 11.42 H C ATOM 2662 C ALA H 200 19.879 18.24320.085 1.00 10.13 H C ATOM 2663 O ALA H 200 19.714 17.281 20.819 1.008.59 H O ATOM 2664 CB ALA H 200 18.567 17.893 17.991 1.00 8.70 H C ATOM2665 N THR H 201 19.968 19.488 20.531 1.00 10.27 H N ATOM 2666 CA THR H201 19.943 19.795 21.950 1.00 11.65 H C ATOM 2667 C THR H 201 18.69020.573 22.350 1.00 12.35 H C ATOM 2668 O THR H 201 18.358 21.590 21.7531.00 12.80 H O ATOM 2669 CB THR H 201 21.189 20.616 22.322 1.00 10.77 HC ATOM 2670 OG1 THR H 201 22.354 19.955 21.814 1.00 9.62 H O ATOM 2671CG2 THR H 201 21.307 20.769 23.823 1.00 5.98 H C ATOM 2672 N HIS H 20218.012 20.084 23.379 1.00 12.93 H N ATOM 2673 CA HIS H 202 16.799 20.70923.889 1.00 14.16 H C ATOM 2674 C HIS H 202 17.182 21.718 24.972 1.0013.17 H C ATOM 2675 O HIS H 202 17.953 21.406 25.877 1.00 11.26 H O ATOM2676 CB HIS H 202 15.883 19.630 24.487 1.00 15.77 H C ATOM 2677 CG HIS H202 14.461 20.062 24.661 1.00 19.01 H C ATOM 2678 ND1 HIS H 202 13.55119.330 25.399 1.00 20.89 H N ATOM 2679 CD2 HIS H 202 13.778 21.12424.172 1.00 17.67 H C ATOM 2680 CE1 HIS H 202 12.374 19.925 25.356 1.0018.13 H C ATOM 2681 NE2 HIS H 202 12.484 21.016 24.617 1.00 20.03 H NATOM 2682 N TYR H 203 16.654 22.932 24.878 1.00 13.14 H N ATOM 2683 CATYR H 203 16.949 23.947 25.882 1.00 14.38 H C ATOM 2684 C TYR H 20315.762 24.872 26.070 1.00 15.63 H C ATOM 2685 O TYR H 203 15.399 25.61725.160 1.00 17.55 H O ATOM 2686 CB TYR H 203 18.170 24.788 25.495 1.0011.34 H C ATOM 2687 CG TYR H 203 18.555 25.767 26.587 1.00 13.03 H CATOM 2688 CD1 TYR H 203 19.202 25.328 27.741 1.00 11.89 H C ATOM 2689CD2 TYR H 203 18.224 27.118 26.494 1.00 11.33 H C ATOM 2690 CE1 TYR H203 19.510 26.208 28.775 1.00 15.40 H C ATOM 2691 CE2 TYR H 203 18.52028.006 27.523 1.00 13.47 H C ATOM 2692 CZ TYR H 203 19.163 27.544 28.6601.00 15.28 H C ATOM 2693 OH TYR H 203 19.449 28.406 29.689 1.00 17.54 HO ATOM 2694 N ARG H 204 15.162 24.817 27.254 1.00 17.36 H N ATOM 2695 CAARG H 204 14.019 25.654 27.590 1.00 16.44 H C ATOM 2696 C ARG H 20412.928 25.702 26.523 1.00 18.12 H C ATOM 2697 O ARG H 204 12.544 26.77426.054 1.00 19.33 H O ATOM 2698 CB ARG H 204 14.507 27.068 27.931 1.0018.74 H C ATOM 2699 CG ARG H 204 15.268 27.102 29.256 1.00 21.03 H CATOM 2700 CD ARG H 204 15.852 28.461 29.633 1.00 23.39 H C ATOM 2701 NEARG H 204 16.460 28.378 30.965 1.00 29.04 H N ATOM 2702 CZ ARG H 20417.208 29.320 31.536 1.00 29.55 H C ATOM 2703 NH1 ARG H 204 17.47330.455 30.906 1.00 29.68 H N ATOM 2704 NH2 ARG H 204 17.698 29.12032.753 1.00 30.72 H N ATOM 2705 N GLY H 205 12.437 24.528 26.135 1.0018.15 H N ATOM 2706 CA GLY H 205 11.366 24.455 25.158 1.00 18.43 H CATOM 2707 C GLY H 205 11.688 24.465 23.672 1.00 17.94 H C ATOM 2708 OGLY H 205 10.773 24.325 22.859 1.00 20.84 H O ATOM 2709 N THR H 20612.957 24.613 23.302 1.00 17.15 H N ATOM 2710 CA THR H 206 13.334 24.65121.889 1.00 16.34 H C ATOM 2711 C THR H 206 14.556 23.786 21.587 1.0015.73 H C ATOM 2712 O THR H 206 15.485 23.715 22.389 1.00 16.49 H O ATOM2713 CB THR H 206 13.608 26.111 21.451 1.00 16.85 H C ATOM 2714 OG1 THRH 206 12.396 26.859 21.558 1.00 20.04 H O ATOM 2715 CG2 THR H 206 14.11226.181 20.008 1.00 15.79 H C ATOM 2716 N TRP H 207 14.544 23.136 20.4241.00 14.13 H N ATOM 2717 CA TRP H 207 15.639 22.270 19.995 1.00 11.78 HC ATOM 2718 C TRP H 207 16.582 23.008 19.051 1.00 11.84 H C ATOM 2719 OTRP H 207 16.138 23.745 18.174 1.00 10.36 H O ATOM 2720 CB TRP H 20715.089 21.025 19.297 1.00 10.05 H C ATOM 2721 CG TRP H 207 14.342 20.11520.205 1.00 12.23 H C ATOM 2722 CD1 TRP H 207 13.032 20.210 20.573 1.0011.57 H C ATOM 2723 CD2 TRP H 207 14.871 18.974 20.891 1.00 12.27 H CATOM 2724 NE1 TRP H 207 12.711 19.197 21.446 1.00 10.79 H N ATOM 2725CE2 TRP H 207 13.821 18.425 21.659 1.00 11.69 H C ATOM 2726 CE3 TRP H207 16.130 18.362 20.927 1.00 10.32 H C ATOM 2727 CZ2 TRP H 207 13.99417.292 22.460 1.00 12.43 H C ATOM 2728 CZ3 TRP H 207 16.303 17.23321.722 1.00 13.70 H C ATOM 2729 CH2 TRP H 207 15.239 16.710 22.478 1.0012.06 H C ATOM 2730 N TYR H 208 17.881 22.785 19.226 1.00 11.22 H N ATOM2731 CA TYR H 208 18.909 23.446 18.421 1.00 12.37 H C ATOM 2732 C TYR H208 19.912 22.457 17.832 1.00 12.09 H C ATOM 2733 O TYR H 208 20.17521.413 18.422 1.00 11.35 H O ATOM 2734 CB TYR H 208 19.679 24.457 19.2811.00 10.64 H C ATOM 2735 CG TYR H 208 18.818 25.521 19.927 1.00 11.14 HC ATOM 2736 CD1 TYR H 208 18.192 25.297 21.155 1.00 10.27 H C ATOM 2737CD2 TYR H 208 18.622 26.756 19.302 1.00 9.96 H C ATOM 2738 CE1 TYR H 20817.391 26.279 21.746 1.00 9.89 H C ATOM 2739 CE2 TYR H 208 17.823 27.73919.881 1.00 11.17 H C ATOM 2740 CZ TYR H 208 17.211 27.496 21.102 1.0011.59 H C ATOM 2741 OH TYR H 208 16.417 28.471 21.667 1.00 14.79 H OATOM 2742 N LEU H 209 20.479 22.803 16.676 1.00 11.60 H N ATOM 2743 CALEU H 209 21.473 21.956 16.019 1.00 10.61 H C ATOM 2744 C LEU H 20922.838 22.217 16.655 1.00 11.52 H C ATOM 2745 O LEU H 209 23.372 23.32816.572 1.00 9.17 H O ATOM 2746 CB LEU H 209 21.538 22.275 14.519 1.0011.62 H C ATOM 2747 CG LEU H 209 22.533 21.438 13.703 1.00 10.56 H CATOM 2748 CD1 LEU H 209 22.154 19.964 13.799 1.00 9.75 H C ATOM 2749 CD2LEU H 209 22.530 21.888 12.253 1.00 11.64 H C ATOM 2750 N THR H 21023.401 21.203 17.301 1.00 11.36 H N ATOM 2751 CA THR H 210 24.703 21.36217.945 1.00 12.32 H C ATOM 2752 C THR H 210 25.788 20.487 17.322 1.0011.28 H C ATOM 2753 O THR H 210 26.970 20.801 17.411 1.00 11.33 H O ATOM2754 CB THR H 210 24.631 21.051 19.464 1.00 11.07 H C ATOM 2755 OG1 THRH 210 23.797 19.907 19.681 1.00 12.24 H O ATOM 2756 CG2 THR H 210 24.06922.232 20.227 1.00 11.51 H C ATOM 2757 N GLY H 211 25.392 19.396 16.6851.00 11.49 H N ATOM 2758 CA GLY H 211 26.385 18.527 16.085 1.00 12.62 HC ATOM 2759 C GLY H 211 25.899 17.781 14.861 1.00 12.53 H C ATOM 2760 OGLY H 211 24.709 17.781 14.540 1.00 10.55 H O ATOM 2761 N ILE H 21226.842 17.147 14.174 1.00 12.70 H N ATOM 2762 CA ILE H 212 26.545 16.37112.976 1.00 11.37 H C ATOM 2763 C ILE H 212 27.240 15.016 13.116 1.0012.64 H C ATOM 2764 O ILE H 212 28.424 14.961 13.451 1.00 11.86 H O ATOM2765 CB ILE H 212 27.094 17.076 11.716 1.00 10.36 H C ATOM 2766 CG1 ILEH 212 26.527 18.498 11.619 1.00 9.87 H C ATOM 2767 CG2 ILE H 212 26.75816.270 10.485 1.00 7.55 H C ATOM 2768 CD1 ILE H 212 27.194 19.343 10.5381.00 10.68 H C ATOM 2769 N VAL H 213 26.503 13.930 12.890 1.00 11.61 H NATOM 2770 CA VAL H 213 27.086 12.591 12.969 1.00 10.63 H C ATOM 2771 CVAL H 213 28.248 12.608 11.976 1.00 10.32 H C ATOM 2772 O VAL H 21328.032 12.764 10.773 1.00 10.80 H O ATOM 2773 CB VAL H 213 26.054 11.51212.562 1.00 8.77 H C ATOM 2774 CG1 VAL H 213 26.686 10.123 12.627 1.007.54 H C ATOM 2775 CG2 VAL H 213 24.850 11.575 13.486 1.00 9.35 H C ATOM2776 N SER H 214 29.476 12.465 12.473 1.00 10.48 H N ATOM 2777 CA SER H214 30.654 12.533 11.601 1.00 10.02 H C ATOM 2778 C SER H 214 31.52711.288 11.510 1.00 10.29 H C ATOM 2779 O SER H 214 31.662 10.694 10.4361.00 10.45 H O ATOM 2780 CB SER H 214 31.525 13.725 12.015 1.00 10.33 HC ATOM 2781 OG SER H 214 32.650 13.856 11.166 1.00 14.56 H O ATOM 2782 NTRP H 215 32.144 10.894 12.616 1.00 9.38 H N ATOM 2783 CA TRP H 21532.996 9.715 12.571 1.00 9.84 H C ATOM 2784 C TRP H 215 33.186 9.04413.919 1.00 11.40 H C ATOM 2785 O TRP H 215 32.595 9.440 14.925 1.0010.83 H O ATOM 2786 CB TRP H 215 34.372 10.077 11.979 1.00 11.73 H CATOM 2787 CG TRP H 215 35.189 11.045 12.802 1.00 11.28 H C ATOM 2788 CD1TRP H 215 35.054 12.405 12.851 1.00 12.73 H C ATOM 2789 CD2 TRP H 21536.286 10.720 13.670 1.00 12.20 H C ATOM 2790 NE1 TRP H 215 36.00212.949 13.690 1.00 12.73 H N ATOM 2791 CE2 TRP H 215 36.770 11.93714.206 1.00 13.66 H C ATOM 2792 CE3 TRP H 215 36.907 9.520 14.044 1.0011.80 H C ATOM 2793 CZ2 TRP H 215 37.852 11.986 15.100 1.00 11.52 H CATOM 2794 CZ3 TRP H 215 37.986 9.569 14.936 1.00 11.59 H C ATOM 2795 CH2TRP H 215 38.445 10.796 15.451 1.00 12.21 H C ATOM 2796 N GLY H 21634.029 8.020 13.928 1.00 12.15 H N ATOM 2797 CA GLY H 216 34.308 7.29815.151 1.00 14.20 H C ATOM 2798 C GLY H 216 34.988 6.002 14.792 1.0015.78 H C ATOM 2799 O GLY H 216 35.124 5.684 13.611 1.00 17.05 H O ATOM2800 N GLN H 217 35.435 5.255 15.792 1.00 17.07 H N ATOM 2801 CA GLN H217 36.081 3.982 15.521 1.00 19.04 H C ATOM 2802 C GLN H 217 34.9862.937 15.544 1.00 17.72 H C ATOM 2803 O GLN H 217 34.486 2.579 16.6061.00 19.73 H O ATOM 2804 CB GLN H 217 37.136 3.683 16.579 1.00 22.69 H CATOM 2805 CG GLN H 217 37.813 2.342 16.395 1.00 27.55 H C ATOM 2806 CDGLN H 217 39.254 2.360 16.845 1.00 33.39 H C ATOM 2807 OE1 GLN H 21739.613 3.063 17.791 1.00 34.21 H O ATOM 2808 NE2 GLN H 217 40.092 1.57616.173 1.00 37.35 H N ATOM 2809 N GLY H 219 34.606 2.458 14.364 1.0018.12 H N ATOM 2810 CA GLY H 219 33.539 1.482 14.279 1.00 17.60 H C ATOM2811 C GLY H 219 32.283 2.125 14.835 1.00 20.54 H C ATOM 2812 O GLY H219 32.135 3.347 14.788 1.00 20.64 H O ATOM 2813 N CYS H 220 31.3811.311 15.372 1.00 21.24 H N ATOM 2814 CA CYS H 220 30.145 1.824 15.9431.00 23.06 H C ATOM 2815 C CYS H 220 29.893 1.193 17.310 1.00 22.01 H CATOM 2816 O CYS H 220 29.765 −0.028 17.432 1.00 22.87 H O ATOM 2817 CBCYS H 220 28.981 1.549 14.983 1.00 23.60 H C ATOM 2818 SG CYS H 22029.194 2.422 13.398 1.00 28.32 H S ATOM 2819 N ALA H 221A 29.830 2.03918.333 1.00 21.07 H N ATOM 2820 CA ALA H 221A 29.613 1.586 19.704 1.0021.19 H C ATOM 2821 C ALA H 221A 30.719 0.615 20.102 1.00 20.46 H C ATOM2822 O ALA H 221A 30.463 −0.454 20.660 1.00 21.19 H O ATOM 2823 CB ALA H221A 28.245 0.916 19.833 1.00 20.81 H C ATOM 2824 N THR H 221 31.9530.992 19.797 1.00 20.10 H N ATOM 2825 CA THR H 221 33.109 0.173 20.1211.00 19.79 H C ATOM 2826 C THR H 221 33.530 0.484 21.551 1.00 18.64 H CATOM 2827 O THR H 221 33.610 1.647 21.943 1.00 17.97 H O ATOM 2828 CBTHR H 221 34.273 0.467 19.151 1.00 20.35 H C ATOM 2829 OG1 THR H 22133.854 0.169 17.815 1.00 22.66 H O ATOM 2830 CG2 THR H 221 35.492 −0.38619.485 1.00 22.20 H C ATOM 2831 N VAL H 222 33.776 −0.560 22.332 1.0016.93 H N ATOM 2832 CA VAL H 222 34.186 −0.402 23.721 1.00 16.22 H CATOM 2833 C VAL H 222 35.458 0.437 23.788 1.00 16.60 H C ATOM 2834 O VALH 222 36.424 0.173 23.077 1.00 16.78 H O ATOM 2835 CB VAL H 222 34.444−1.783 24.388 1.00 15.57 H C ATOM 2836 CG1 VAL H 222 34.994 −1.59625.802 1.00 15.54 H C ATOM 2837 CG2 VAL H 222 33.147 −2.589 24.433 1.0012.31 H C ATOM 2838 N GLY H 223 35.444 1.458 24.639 1.00 18.10 H N ATOM2839 CA GLY H 223 36.603 2.322 24.785 1.00 17.10 H C ATOM 2840 C GLY H223 36.607 3.503 23.834 1.00 16.65 H C ATOM 2841 O GLY H 223 37.6024.221 23.749 1.00 16.09 H O ATOM 2842 N HIS H 224 35.501 3.716 23.1221.00 14.21 H N ATOM 2843 CA HIS H 224 35.418 4.817 22.172 1.00 14.13 H CATOM 2844 C HIS H 224 34.054 5.490 22.169 1.00 13.03 H C ATOM 2845 O HISH 224 33.043 4.883 22.523 1.00 12.79 H O ATOM 2846 CB HIS H 224 35.7724.324 20.768 1.00 14.15 H C ATOM 2847 CG HIS H 224 37.163 3.786 20.6651.00 18.68 H C ATOM 2848 ND1 HIS H 224 38.273 4.602 20.632 1.00 22.89 HN ATOM 2849 CD2 HIS H 224 37.630 2.516 20.690 1.00 18.87 H C ATOM 2850CE1 HIS H 224 39.365 3.859 20.645 1.00 20.95 H C ATOM 2851 NE2 HIS H 22439.002 2.590 20.682 1.00 24.07 H N ATOM 2852 N PHE H 225 34.059 6.75821.772 1.00 12.58 H N ATOM 2853 CA PHE H 225 32.870 7.597 21.709 1.0013.20 H C ATOM 2854 C PHE H 225 32.638 8.059 20.270 1.00 14.27 H C ATOM2855 O PHE H 225 33.567 8.102 19.459 1.00 13.13 H O ATOM 2856 CB PHE H225 33.070 8.857 22.566 1.00 12.36 H C ATOM 2857 CG PHE H 225 33.1768.599 24.041 1.00 13.26 H C ATOM 2858 CD1 PHE H 225 32.034 8.486 24.8261.00 10.55 H C ATOM 2859 CD2 PHE H 225 34.422 8.496 24.655 1.00 12.18 HC ATOM 2860 CE1 PHE H 225 32.132 8.275 26.197 1.00 11.54 H C ATOM 2861CE2 PHE H 225 34.528 8.284 26.024 1.00 11.28 H C ATOM 2862 CZ PHE H 22533.383 8.173 26.797 1.00 11.86 H C ATOM 2863 N GLY H 226 31.401 8.42319.954 1.00 11.84 H N ATOM 2864 CA GLY H 226 31.141 8.930 18.622 1.0011.14 H C ATOM 2865 C GLY H 226 31.706 10.345 18.564 1.00 11.37 H C ATOM2866 O GLY H 226 31.783 11.018 19.593 1.00 9.76 H O ATOM 2867 N VAL H227 32.124 10.789 17.383 1.00 10.30 H N ATOM 2868 CA VAL H 227 32.66412.137 17.217 1.00 11.99 H C ATOM 2869 C VAL H 227 31.711 12.893 16.2791.00 12.30 H C ATOM 2870 O VAL H 227 31.308 12.376 15.236 1.00 11.88 H OATOM 2871 CB VAL H 227 34.096 12.119 16.597 1.00 13.42 H C ATOM 2872 CG1VAL H 227 34.725 13.503 16.711 1.00 10.66 H C ATOM 2873 CG2 VAL H 22734.977 11.081 17.304 1.00 11.39 H C ATOM 2874 N TYR H 228 31.360 14.11716.651 1.00 11.76 H N ATOM 2875 CA TYR H 228 30.424 14.913 15.868 1.0011.60 H C ATOM 2876 C TYR H 228 31.040 16.251 15.458 1.00 11.78 H C ATOM2877 O TYR H 228 31.870 16.798 16.176 1.00 12.87 H O ATOM 2878 CB TYR H228 29.147 15.158 16.692 1.00 12.02 H C ATOM 2879 CG TYR H 228 28.44613.883 17.159 1.00 13.58 H C ATOM 2880 CD1 TYR H 228 28.956 13.11218.211 1.00 15.38 H C ATOM 2881 CD2 TYR H 228 27.302 13.425 16.515 1.0012.87 H C ATOM 2882 CE1 TYR H 228 28.334 11.908 18.599 1.00 13.68 H CATOM 2883 CE2 TYR H 228 26.680 12.235 16.894 1.00 11.86 H C ATOM 2884 CZTYR H 228 27.198 11.484 17.931 1.00 13.33 H C ATOM 2885 OH TYR H 22826.570 10.310 18.293 1.00 13.39 H O ATOM 2886 N THR H 229 30.649 16.76714.296 1.00 10.21 H N ATOM 2887 CA THR H 229 31.158 18.056 13.840 1.009.23 H C ATOM 2888 C THR H 229 30.612 19.105 14.817 1.00 9.22 H C ATOM2889 O THR H 229 29.422 19.093 15.133 1.00 9.33 H O ATOM 2890 CB THR H229 30.656 18.383 12.420 1.00 11.04 H C ATOM 2891 OG1 THR H 229 31.03717.334 11.519 1.00 10.26 H O ATOM 2892 CG2 THR H 229 31.246 19.71211.935 1.00 8.87 H C ATOM 2893 N ARG H 230 31.473 19.993 15.309 1.007.76 H N ATOM 2894 CA ARG H 230 31.051 21.026 16.257 1.00 7.07 H C ATOM2895 C ARG H 230 30.444 22.197 15.487 1.00 7.98 H C ATOM 2896 O ARG H230 31.150 23.158 15.134 1.00 6.49 H O ATOM 2897 CB ARG H 230 32.25121.505 17.093 1.00 8.54 H C ATOM 2898 CG ARG H 230 31.885 22.461 18.2381.00 11.66 H C ATOM 2899 CD ARG H 230 33.104 22.903 19.054 1.00 14.39 HC ATOM 2900 NE ARG H 230 33.846 21.777 19.631 1.00 14.90 H N ATOM 2901CZ ARG H 230 33.986 21.545 20.937 1.00 19.51 H C ATOM 2902 NH1 ARG H 23033.434 22.355 21.835 1.00 18.42 H N ATOM 2903 NH2 ARG H 230 34.69420.503 21.356 1.00 18.54 H N ATOM 2904 N VAL H 231 29.134 22.115 15.2431.00 7.40 H N ATOM 2905 CA VAL H 231 28.396 23.132 14.485 1.00 8.02 H CATOM 2906 C VAL H 231 28.582 24.590 14.906 1.00 8.03 H C ATOM 2907 O VALH 231 28.522 25.478 14.063 1.00 11.15 H O ATOM 2908 CB VAL H 231 26.86922.813 14.453 1.00 8.34 H C ATOM 2909 CG1 VAL H 231 26.091 23.963 13.7891.00 6.76 H C ATOM 2910 CG2 VAL H 231 26.631 21.536 13.663 1.00 6.77 H CATOM 2911 N SER H 232 28.812 24.846 16.191 1.00 9.98 H N ATOM 2912 CASER H 232 28.999 26.216 16.665 1.00 10.61 H C ATOM 2913 C SER H 23230.141 26.942 15.951 1.00 11.51 H C ATOM 2914 O SER H 232 30.116 28.16215.815 1.00 13.83 H O ATOM 2915 CB SER H 232 29.253 26.225 18.172 1.009.74 H C ATOM 2916 OG SER H 232 30.328 25.366 18.508 1.00 9.99 H O ATOM2917 N GLN H 233 31.138 26.192 15.500 1.00 10.91 H N ATOM 2918 CA GLN H233 32.282 26.758 14.790 1.00 12.68 H C ATOM 2919 C GLN H 233 31.95727.212 13.365 1.00 12.56 H C ATOM 2920 O GLN H 233 32.715 27.973 12.7551.00 10.39 H O ATOM 2921 CB GLN H 233 33.410 25.725 14.738 1.00 14.26 HC ATOM 2922 CG GLN H 233 33.859 25.290 16.109 1.00 17.78 H C ATOM 2923CD GLN H 233 34.180 26.481 16.983 1.00 23.92 H C ATOM 2924 OE1 GLN H 23335.120 27.221 16.702 1.00 22.25 H O ATOM 2925 NE2 GLN H 233 33.38326.687 18.045 1.00 25.97 H N ATOM 2926 N TYR H 234 30.815 26.765 12.8511.00 10.53 H N ATOM 2927 CA TYR H 234 30.401 27.072 11.485 1.00 10.91 HC ATOM 2928 C TYR H 234 29.164 27.970 11.338 1.00 11.10 H C ATOM 2929 OTYR H 234 28.663 28.137 10.232 1.00 12.26 H O ATOM 2930 CB TYR H 23430.145 25.748 10.752 1.00 11.97 H C ATOM 2931 CG TYR H 234 31.359 24.83310.717 1.00 10.28 H C ATOM 2932 CD1 TYR H 234 32.363 25.018 9.765 1.009.58 H C ATOM 2933 CD2 TYR H 234 31.526 23.826 11.661 1.00 8.26 H C ATOM2934 CE1 TYR H 234 33.501 24.231 9.756 1.00 10.13 H C ATOM 2935 CE2 TYRH 234 32.673 23.022 11.665 1.00 10.83 H C ATOM 2936 CZ TYR H 234 33.65323.236 10.707 1.00 10.93 H C ATOM 2937 OH TYR H 234 34.782 22.464 10.6911.00 11.60 H O ATOM 2938 N ILE H 235 28.670 28.549 12.428 1.00 10.49 H NATOM 2939 CA ILE H 235 27.473 29.389 12.341 1.00 12.21 H C ATOM 2940 CILE H 235 27.624 30.539 11.343 1.00 13.01 H C ATOM 2941 O ILE H 23526.790 30.710 10.455 1.00 13.67 H O ATOM 2942 CB ILE H 235 27.076 29.97113.725 1.00 12.39 H C ATOM 2943 CG1 ILE H 235 26.910 28.842 14.746 1.0013.92 H C ATOM 2944 CG2 ILE H 235 25.759 30.764 13.601 1.00 14.14 H CATOM 2945 CD1 ILE H 235 25.923 27.750 14.319 1.00 11.48 H C ATOM 2946 NGLU H 236 28.680 31.331 11.493 1.00 15.53 H N ATOM 2947 CA GLU H 23628.931 32.449 10.582 1.00 16.27 H C ATOM 2948 C GLU H 236 29.116 31.9679.143 1.00 15.01 H C ATOM 2949 O GLU H 236 28.608 32.575 8.199 1.0015.26 H O ATOM 2950 CB GLU H 236 30.178 33.222 11.023 1.00 20.86 H CATOM 2951 CG GLU H 236 30.002 34.066 12.278 1.00 28.52 H C ATOM 2952 CDGLU H 236 29.769 33.243 13.535 1.00 35.96 H C ATOM 2953 OE1 GLU H 23630.614 32.384 13.848 1.00 39.48 H O ATOM 2954 OE2 GLU H 236 28.74233.466 14.205 1.00 39.32 H O ATOM 2955 N TRP H 237 29.848 30.873 8.9791.00 13.41 H N ATOM 2956 CA TRP H 237 30.098 30.298 7.660 1.00 12.55 H CATOM 2957 C TRP H 237 28.759 29.950 7.000 1.00 13.34 H C ATOM 2958 O TRPH 237 28.524 30.268 5.828 1.00 12.48 H O ATOM 2959 CB TRP H 237 30.95029.023 7.807 1.00 12.29 H C ATOM 2960 CG TRP H 237 31.424 28.400 6.5091.00 10.83 H C ATOM 2961 CD1 TRP H 237 32.421 28.860 5.690 1.00 11.49 HC ATOM 2962 CD2 TRP H 237 30.927 27.196 5.897 1.00 11.56 H C ATOM 2963NE1 TRP H 237 32.577 28.019 4.612 1.00 11.23 H N ATOM 2964 CE2 TRP H 23731.675 26.993 4.711 1.00 10.61 H C ATOM 2965 CE3 TRP H 237 29.922 26.2766.232 1.00 11.81 H C ATOM 2966 CZ2 TRP H 237 31.448 25.903 3.856 1.0010.86 H C ATOM 2967 CZ3 TRP H 237 29.695 25.186 5.379 1.00 13.69 H CATOM 2968 CH2 TRP H 237 30.459 25.013 4.202 1.00 11.69 H C ATOM 2969 NLEU H 238 27.890 29.289 7.762 1.00 11.93 H N ATOM 2970 CA LEU H 23826.577 28.876 7.272 1.00 13.74 H C ATOM 2971 C LEU H 238 25.660 30.0646.976 1.00 14.26 H C ATOM 2972 O LEU H 238 25.006 30.106 5.937 1.0015.47 H O ATOM 2973 CB LEU H 238 25.906 27.948 8.296 1.00 11.48 H C ATOM2974 CG LEU H 238 26.619 26.607 8.530 1.00 12.33 H C ATOM 2975 CD1 LEU H238 26.127 25.955 9.816 1.00 9.88 H C ATOM 2976 CD2 LEU H 238 26.39325.696 7.330 1.00 11.54 H C ATOM 2977 N GLN H 239 25.614 31.029 7.8871.00 16.12 H N ATOM 2978 CA GLN H 239 24.761 32.202 7.696 1.00 18.31 H CATOM 2979 C GLN H 239 25.149 33.011 6.463 1.00 17.63 H C ATOM 2980 O GLNH 239 24.289 33.448 5.705 1.00 17.31 H O ATOM 2981 CB GLN H 239 24.80933.099 8.930 1.00 16.56 H C ATOM 2982 CG GLN H 239 24.263 32.442 10.1761.00 22.50 H C ATOM 2983 CD GLN H 239 24.217 33.393 11.348 1.00 24.81 HC ATOM 2984 OE1 GLN H 239 25.143 34.179 11.563 1.00 28.05 H O ATOM 2985NE2 GLN H 239 23.144 33.321 12.124 1.00 28.34 H N ATOM 2986 N LYS H 24026.446 33.205 6.268 1.00 19.23 H N ATOM 2987 CA LYS H 240 26.944 33.9585.125 1.00 20.76 H C ATOM 2988 C LYS H 240 26.544 33.269 3.816 1.0020.55 H C ATOM 2989 O LYS H 240 26.068 33.915 2.884 1.00 20.97 H O ATOM2990 CB LYS H 240 28.467 34.072 5.218 1.00 23.48 H C ATOM 2991 CG LYS H240 29.082 35.190 4.391 1.00 30.47 H C ATOM 2992 CD LYS H 240 29.01634.913 2.900 1.00 34.65 H C ATOM 2993 CE LYS H 240 29.606 36.071 2.1011.00 38.36 H C ATOM 2994 NZ LYS H 240 31.028 36.326 2.469 1.00 39.99 H NATOM 2995 N LEU H 241 26.733 31.954 3.754 1.00 20.03 H N ATOM 2996 CALEU H 241 26.398 31.187 2.560 1.00 19.49 H C ATOM 2997 C LEU H 24124.900 31.140 2.256 1.00 19.86 H C ATOM 2998 O LEU H 241 24.508 31.1261.094 1.00 18.70 H O ATOM 2999 CB LEU H 241 26.948 29.763 2.680 1.0019.02 H C ATOM 3000 CG LEU H 241 28.473 29.630 2.647 1.00 19.62 H C ATOM3001 CD1 LEU H 241 28.870 28.191 2.990 1.00 18.89 H C ATOM 3002 CD2 LEUH 241 29.001 30.032 1.273 1.00 14.59 H C ATOM 3003 N MET H 242 24.05831.106 3.287 1.00 21.92 H N ATOM 3004 CA MET H 242 22.615 31.081 3.0511.00 24.59 H C ATOM 3005 C MET H 242 22.142 32.421 2.477 1.00 27.60 H CATOM 3006 O MET H 242 21.097 32.497 1.834 1.00 27.62 H O ATOM 3007 CBMET H 242 21.854 30.746 4.341 1.00 21.21 H C ATOM 3008 CG MET H 24222.003 29.283 4.768 1.00 20.37 H C ATOM 3009 SD MET H 242 21.011 28.8156.206 1.00 18.95 H S ATOM 3010 CE MET H 242 21.948 29.603 7.540 1.0014.65 H C ATOM 3011 N ARG H 243 22.924 33.472 2.703 1.00 30.45 H N ATOM3012 CA ARG H 243 22.595 34.795 2.187 1.00 34.75 H C ATOM 3013 C ARG H243 23.270 35.048 0.840 1.00 37.34 H C ATOM 3014 O ARG H 243 23.27736.176 0.351 1.00 39.24 H O ATOM 3015 CB ARG H 243 23.048 35.868 3.1701.00 35.66 H C ATOM 3016 CG ARG H 243 22.216 35.976 4.429 1.00 37.59 H CATOM 3017 CD ARG H 243 23.094 36.381 5.600 1.00 42.39 H C ATOM 3018 NEARG H 243 24.090 37.380 5.218 1.00 45.18 H N ATOM 3019 CZ ARG H 24325.137 37.722 5.965 1.00 46.96 H C ATOM 3020 NH1 ARG H 243 25.335 37.1487.147 1.00 45.77 H N ATOM 3021 NH2 ARG H 243 25.997 38.631 5.519 1.0047.07 H N ATOM 3022 N SER H 244 23.836 34.002 0.245 1.00 39.09 H N ATOM3023 CA SER H 244 24.522 34.130 −1.034 1.00 40.99 H C ATOM 3024 C SER H244 23.684 33.644 −2.208 1.00 42.62 H C ATOM 3025 O SER H 244 22.74332.867 −2.042 1.00 41.83 H O ATOM 3026 CB SER H 244 25.845 33.363 −0.9941.00 41.34 H C ATOM 3027 OG SER H 244 26.705 33.895 −0.001 1.00 43.40 HO ATOM 3028 N GLU H 245 24.038 34.113 −3.400 1.00 44.75 H N ATOM 3029 CAGLU H 245 23.330 33.737 −4.615 1.00 46.58 H C ATOM 3030 C GLU H 24523.882 32.431 −5.165 1.00 46.31 H C ATOM 3031 O GLU H 245 25.076 32.157−5.057 1.00 46.57 H O ATOM 3032 CB GLU H 245 23.470 34.833 −5.672 1.0049.32 H C ATOM 3033 CG GLU H 245 22.851 36.164 −5.282 1.00 53.68 H CATOM 3034 CD GLU H 245 22.994 37.212 −6.369 1.00 56.49 H C ATOM 3035 OE1GLU H 245 22.529 38.339 −6.166 1.00 58.31 H O ATOM 3036 OE2 GLU H 24523.571 36.900 −7.417 1.00 57.52 H O ATOM 3037 N PRO H 246 23.013 31.605−5.765 1.00 46.06 H N ATOM 3038 CA PRO H 246 23.430 30.323 −6.334 1.0046.49 H C ATOM 3039 C PRO H 246 24.612 30.488 −7.287 1.00 46.82 H C ATOM3040 O PRO H 246 24.884 31.588 −7.770 1.00 47.98 H O ATOM 3041 CB PRO H246 22.174 29.846 −7.055 1.00 46.60 H C ATOM 3042 CG PRO H 246 21.08130.401 −6.206 1.00 46.59 H C ATOM 3043 CD PRO H 246 21.563 31.803 −5.9321.00 45.49 H C ATOM 3044 N ARG H 247 25.316 29.393 −7.545 1.00 45.68 H NATOM 3045 CA ARG H 247 26.455 29.420 −8.449 1.00 45.13 H C ATOM 3046 CARG H 247 26.391 28.204 −9.360 1.00 43.90 H C ATOM 3047 O ARG H 24726.012 27.114 −8.930 1.00 43.91 H O ATOM 3048 CB ARG H 247 27.772 29.416−7.665 1.00 46.78 H C ATOM 3049 CG ARG H 247 27.999 30.655 −6.806 1.0048.61 H C ATOM 3050 CD ARG H 247 29.351 30.585 −6.107 1.00 50.94 H CATOM 3051 NE ARG H 247 29.547 31.650 −5.121 1.00 52.94 H N ATOM 3052 CZARG H 247 28.897 31.748 −3.962 1.00 53.90 H C ATOM 3053 NH1 ARG H 24727.988 30.846 −3.611 1.00 53.30 H N ATOM 3054 NH2 ARG H 247 29.16432.756 −3.142 1.00 54.90 H N ATOM 3055 N PRO H 248 26.754 28.378 −10.6391.00 42.02 H N ATOM 3056 CA PRO H 248 26.725 27.268 −11.595 1.00 40.10 HC ATOM 3057 C PRO H 248 27.396 26.040 −10.999 1.00 36.76 H C ATOM 3058 OPRO H 248 28.348 26.168 −10.238 1.00 37.56 H O ATOM 3059 CB PRO H 24827.495 27.826 −12.786 1.00 40.68 H C ATOM 3060 CG PRO H 248 27.14629.282 −12.741 1.00 43.23 H C ATOM 3061 CD PRO H 248 27.282 29.600−11.269 1.00 41.68 H C ATOM 3062 N GLY H 249 26.897 24.858 −11.341 1.0033.94 H N ATOM 3063 CA GLY H 249 27.483 23.636 −10.818 1.00 30.93 H CATOM 3064 C GLY H 249 27.004 23.304 −9.416 1.00 27.97 H C ATOM 3065 OGLY H 249 26.983 24.164 −8.536 1.00 28.75 H O ATOM 3066 N VAL H 25026.627 22.047 −9.210 1.00 25.90 H N ATOM 3067 CA VAL H 250 26.137 21.584−7.916 1.00 22.51 H C ATOM 3068 C VAL H 250 27.154 21.751 −6.785 1.0020.73 H C ATOM 3069 O VAL H 250 26.866 22.406 −5.783 1.00 19.56 H O ATOM3070 CB VAL H 250 25.708 20.091 −7.989 1.00 22.46 H C ATOM 3071 CG1 VALH 250 25.243 19.603 −6.616 1.00 21.14 H C ATOM 3072 CG2 VAL H 250 24.58819.924 −9.000 1.00 22.82 H C ATOM 3073 N LEU H 251 28.337 21.165 −6.9501.00 18.48 H N ATOM 3074 CA LEU H 251 29.380 21.230 −5.929 1.00 18.83 HC ATOM 3075 C LEU H 251 30.070 22.588 −5.808 1.00 19.13 H C ATOM 3076 OLEU H 251 30.520 23.164 −6.790 1.00 18.06 H O ATOM 3077 CB LEU H 25130.431 20.146 −6.192 1.00 16.90 H C ATOM 3078 CG LEU H 251 31.581 20.002−5.186 1.00 17.64 H C ATOM 3079 CD1 LEU H 251 31.029 19.732 −3.787 1.0015.90 H C ATOM 3080 CD2 LEU H 251 32.504 18.862 −5.628 1.00 16.46 H CATOM 3081 N LEU H 252 30.151 23.096 −4.586 1.00 19.09 H N ATOM 3082 CALEU H 252 30.808 24.369 −4.342 1.00 18.91 H C ATOM 3083 C LEU H 25231.699 24.284 −3.109 1.00 19.51 H C ATOM 3084 O LEU H 252 31.261 23.835−2.054 1.00 20.28 H O ATOM 3085 CB LEU H 252 29.777 25.476 −4.129 1.0019.71 H C ATOM 3086 CG LEU H 252 30.362 26.831 −3.726 1.00 21.00 H CATOM 3087 CD1 LEU H 252 31.252 27.360 −4.845 1.00 21.46 H C ATOM 3088CD2 LEU H 252 29.237 27.808 −3.431 1.00 21.39 H C ATOM 3089 N ARG H 25332.951 24.703 −3.247 1.00 17.62 H N ATOM 3090 CA ARG H 253 33.869 24.704−2.119 1.00 17.97 H C ATOM 3091 C ARG H 253 34.015 26.150 −1.688 1.0017.05 H C ATOM 3092 O ARG H 253 34.559 26.970 −2.426 1.00 15.25 H O ATOM3093 CB ARG H 253 35.230 24.123 −2.511 1.00 18.44 H C ATOM 3094 CG ARG H253 35.358 22.635 −2.232 1.00 20.42 H C ATOM 3095 CD ARG H 253 34.28221.846 −2.952 1.00 21.21 H C ATOM 3096 NE ARG H 253 34.476 21.856 −4.3971.00 21.18 H N ATOM 3097 CZ ARG H 253 35.307 21.047 −5.047 1.00 22.46 HC ATOM 3098 NH1 ARG H 253 36.028 20.152 −4.380 1.00 23.51 H N ATOM 3099NH2 ARG H 253 35.414 21.126 −6.367 1.00 19.08 H N ATOM 3100 N ALA H 25433.499 26.458 −0.501 1.00 16.11 H N ATOM 3101 CA ALA H 254 33.542 27.8150.028 1.00 15.47 H C ATOM 3102 C ALA H 254 34.658 27.919 1.047 1.0016.28 H C ATOM 3103 O ALA H 254 34.879 27.003 1.843 1.00 15.62 H O ATOM3104 CB ALA H 254 32.205 28.179 0.664 1.00 13.69 H C ATOM 3105 N PRO H255 35.381 29.044 1.039 1.00 15.40 H N ATOM 3106 CA PRO H 255 36.47529.191 1.994 1.00 14.78 H C ATOM 3107 C PRO H 255 36.048 29.162 3.4451.00 14.38 H C ATOM 3108 O PRO H 255 34.935 29.556 3.798 1.00 13.71 H OATOM 3109 CB PRO H 255 37.116 30.526 1.594 1.00 15.88 H C ATOM 3110 CGPRO H 255 35.987 31.294 0.995 1.00 15.99 H C ATOM 3111 CD PRO H 25535.233 30.249 0.200 1.00 16.40 H C ATOM 3112 N PHE H 256 36.943 28.6634.281 1.00 13.80 H N ATOM 3113 CA PHE H 256 36.701 28.616 5.706 1.0016.87 H C ATOM 3114 C PHE H 256 38.005 28.945 6.408 1.00 17.50 H C ATOM3115 O PHE H 256 39.049 28.394 6.067 1.00 18.45 H O ATOM 3116 CB PHE H256 36.243 27.240 6.174 1.00 14.38 H C ATOM 3117 CG PHE H 256 35.95527.201 7.641 1.00 16.91 H C ATOM 3118 CD1 PHE H 256 34.773 27.744 8.1411.00 16.40 H C ATOM 3119 CD2 PHE H 256 36.909 26.729 8.538 1.00 16.52 HC ATOM 3120 CE1 PHE H 256 34.546 27.828 9.509 1.00 17.72 H C ATOM 3121CE2 PHE H 256 36.692 26.809 9.911 1.00 17.93 H C ATOM 3122 CZ PHE H 25635.510 27.362 10.398 1.00 18.72 H C ATOM 3123 N PRO H 257 37.960 29.8307.413 1.00 18.95 H N ATOM 3124 CA PRO H 257 36.765 30.512 7.921 1.0020.37 H C ATOM 3125 C PRO H 257 36.095 31.426 6.893 1.00 22.86 H C ATOM3126 O PRO H 257 34.888 31.666 7.011 1.00 23.60 H O ATOM 3127 CB PRO H257 37.299 31.268 9.136 1.00 20.14 H C ATOM 3128 CG PRO H 257 38.68431.608 8.721 1.00 20.11 H C ATOM 3129 CD PRO H 257 39.167 30.315 8.1041.00 18.62 H C ATOM 3130 OT PRO H 257 36.786 31.886 6.001 1.00 26.65 H OATOM 3131 N THR T 6 48.678 29.980 30.872 1.00 39.18 T N ATOM 3132 CA THRT 6 47.791 29.559 31.995 1.00 38.59 T C ATOM 3133 C THR T 6 47.97628.083 32.299 1.00 36.71 T C ATOM 3134 O THR T 6 48.275 27.290 31.4101.00 37.09 T O ATOM 3135 CB THR T 6 46.308 29.771 31.656 1.00 40.14 T CATOM 3136 OG1 THR T 6 45.930 28.877 30.600 1.00 41.93 T O ATOM 3137 CG2THR T 6 46.064 31.202 31.212 1.00 42.09 T C ATOM 3138 N VAL T 7 47.79027.721 33.562 1.00 35.02 T N ATOM 3139 CA VAL T 7 47.919 26.335 33.9871.00 33.21 T C ATOM 3140 C VAL T 7 46.611 25.871 34.613 1.00 31.57 T CATOM 3141 O VAL T 7 45.876 26.663 35.211 1.00 31.61 T O ATOM 3142 CB VALT 7 49.054 26.155 35.019 1.00 32.59 T C ATOM 3143 CG1 VAL T 7 50.38026.620 34.422 1.00 31.03 T C ATOM 3144 CG2 VAL T 7 48.731 26.920 36.2881.00 31.27 T C ATOM 3145 N ALA T 8 46.320 24.587 34.468 1.00 29.98 T NATOM 3146 CA ALA T 8 45.101 24.023 35.023 1.00 29.21 T C ATOM 3147 C ALAT 8 45.239 23.892 36.531 1.00 28.58 T C ATOM 3148 O ALA T 8 46.34223.743 37.055 1.00 28.70 T O ATOM 3149 CB ALA T 8 44.828 22.660 34.4021.00 28.98 T C ATOM 3150 N ALA T 9 44.115 23.964 37.230 1.00 25.62 T NATOM 3151 CA ALA T 9 44.121 23.828 38.673 1.00 25.80 T C ATOM 3152 C ALAT 9 44.490 22.387 39.016 1.00 26.18 T C ATOM 3153 O ALA T 9 44.42521.501 38.161 1.00 25.07 T O ATOM 3154 CB ALA T 9 42.744 24.162 39.2331.00 22.93 T C ATOM 3155 N TYR T 10 44.886 22.157 40.263 1.00 24.93 T NATOM 3156 CA TYR T 10 45.240 20.815 40.701 1.00 25.50 T C ATOM 3157 CTYR T 10 44.978 20.661 42.186 1.00 25.20 T C ATOM 3158 O TYR T 10 44.75421.641 42.896 1.00 23.18 T O ATOM 3159 CB TYR T 10 46.706 20.493 40.3671.00 27.61 T C ATOM 3160 CG TYR T 10 47.724 21.429 40.975 1.00 27.41 T CATOM 3161 CD1 TYR T 10 48.245 21.199 42.248 1.00 28.54 T C ATOM 3162 CD2TYR T 10 48.160 22.554 40.277 1.00 28.91 T C ATOM 3163 CE1 TYR T 1049.183 22.072 42.810 1.00 28.45 T C ATOM 3164 CE2 TYR T 10 49.090 23.42940.827 1.00 29.62 T C ATOM 3165 CZ TYR T 10 49.595 23.184 42.088 1.0029.24 T C ATOM 3166 OH TYR T 10 50.506 24.061 42.626 1.00 33.96 T O ATOM3167 N ASN T 11 44.992 19.418 42.647 1.00 25.50 T N ATOM 3168 CA ASN T11 44.729 19.119 44.045 1.00 25.22 T C ATOM 3169 C ASN T 11 43.35419.624 44.466 1.00 23.78 T C ATOM 3170 O ASN T 11 43.197 20.179 45.5531.00 20.92 T O ATOM 3171 CB ASN T 11 45.812 19.735 44.944 1.00 29.09 T CATOM 3172 CG ASN T 11 47.105 18.924 44.954 1.00 31.48 T C ATOM 3173 OD1ASN T 11 48.090 19.321 45.578 1.00 34.70 T O ATOM 3174 ND2 ASN T 1147.105 17.784 44.270 1.00 32.60 T N ATOM 3175 N LEU T 12 42.356 19.44143.602 1.00 23.43 T N ATOM 3176 CA LEU T 12 41.003 19.868 43.939 1.0022.96 T C ATOM 3177 C LEU T 12 40.594 19.011 45.126 1.00 22.88 T C ATOM3178 O LEU T 12 40.726 17.792 45.084 1.00 24.43 T O ATOM 3179 CB LEU T12 40.043 19.652 42.763 1.00 21.46 T C ATOM 3180 CG LEU T 12 40.00320.731 41.671 1.00 20.61 T C ATOM 3181 CD1 LEU T 12 41.321 20.784 40.9211.00 19.28 T C ATOM 3182 CD2 LEU T 12 38.859 20.437 40.712 1.00 17.88 TC ATOM 3183 N THR T 13 40.097 19.651 46.178 1.00 22.51 T N ATOM 3184 CATHR T 13 39.719 18.946 47.394 1.00 22.60 T C ATOM 3185 C THR T 13 38.38719.434 47.936 1.00 21.35 T C ATOM 3186 O THR T 13 38.106 20.622 47.9041.00 22.14 T O ATOM 3187 CB THR T 13 40.786 19.172 48.494 1.00 24.31 T CATOM 3188 OG1 THR T 13 42.087 18.887 47.965 1.00 28.20 T O ATOM 3189 CG2THR T 13 40.524 18.276 49.695 1.00 25.13 T C ATOM 3190 N TRP T 14 37.57018.517 48.442 1.00 20.93 T N ATOM 3191 CA TRP T 14 36.290 18.896 49.0221.00 21.26 T C ATOM 3192 C TRP T 14 36.445 19.101 50.527 1.00 21.82 T CATOM 3193 O TRP T 14 37.003 18.250 51.221 1.00 22.88 T O ATOM 3194 CBTRP T 14 35.233 17.816 48.775 1.00 21.62 T C ATOM 3195 CG TRP T 1434.895 17.603 47.331 1.00 20.57 T C ATOM 3196 CD1 TRP T 14 35.525 16.76946.450 1.00 19.07 T C ATOM 3197 CD2 TRP T 14 33.843 18.238 46.602 1.0018.11 T C ATOM 3198 NE1 TRP T 14 34.925 16.845 45.215 1.00 19.68 T NATOM 3199 CE2 TRP T 14 33.889 17.741 45.281 1.00 20.45 T C ATOM 3200 CE3TRP T 14 32.863 19.180 46.936 1.00 20.85 T C ATOM 3201 CZ2 TRP T 1432.989 18.155 44.292 1.00 20.30 T C ATOM 3202 CZ3 TRP T 14 31.964 19.59245.953 1.00 20.57 T C ATOM 3203 CH2 TRP T 14 32.037 19.077 44.646 1.0020.36 T C ATOM 3204 N LYS T 15 35.968 20.240 51.016 1.00 21.08 T N ATOM3205 CA LYS T 15 36.005 20.568 52.439 1.00 20.11 T C ATOM 3206 C LYS T15 34.534 20.651 52.818 1.00 19.45 T C ATOM 3207 O LYS T 15 33.86221.632 52.510 1.00 20.83 T O ATOM 3208 CB LYS T 15 36.700 21.918 52.6631.00 21.44 T C ATOM 3209 CG LYS T 15 38.162 21.933 52.228 1.00 23.27 T CATOM 3210 CD LYS T 15 38.990 20.995 53.097 1.00 28.61 T C ATOM 3211 CELYS T 15 40.296 20.589 52.427 1.00 31.74 T C ATOM 3212 NZ LYS T 1541.190 21.741 52.152 1.00 36.85 T N ATOM 3213 N SER T 16 34.035 19.61353.478 1.00 17.55 T N ATOM 3214 CA SER T 16 32.628 19.556 53.832 1.0017.18 T C ATOM 3215 C SER T 16 32.363 19.073 55.255 1.00 18.04 T C ATOM3216 O SER T 16 32.859 18.021 55.671 1.00 16.19 T O ATOM 3217 CB SER T16 31.906 18.639 52.831 1.00 17.42 T C ATOM 3218 OG SER T 16 30.50018.633 53.032 1.00 16.16 T O ATOM 3219 N THR T 17 31.572 19.851 55.9881.00 17.33 T N ATOM 3220 CA THR T 17 31.199 19.523 57.360 1.00 17.85 T CATOM 3221 C THR T 17 29.735 19.890 57.527 1.00 17.66 T C ATOM 3222 O THRT 17 29.345 21.033 57.293 1.00 17.63 T O ATOM 3223 CB THR T 17 32.03120.322 58.385 1.00 16.36 T C ATOM 3224 OG1 THR T 17 33.414 19.996 58.2311.00 18.91 T O ATOM 3225 CG2 THR T 17 31.596 19.990 59.799 1.00 17.35 TC ATOM 3226 N ASN T 18 28.922 18.922 57.935 1.00 18.02 T N ATOM 3227 CAASN T 18 27.493 19.160 58.103 1.00 19.26 T C ATOM 3228 C ASN T 18 26.90119.764 56.837 1.00 18.10 T C ATOM 3229 O ASN T 18 26.039 20.643 56.8861.00 18.37 T O ATOM 3230 CB ASN T 18 27.238 20.073 59.301 1.00 20.54 T CATOM 3231 CG ASN T 18 27.792 19.494 60.579 1.00 23.12 T C ATOM 3232 OD1ASN T 18 27.706 18.288 60.804 1.00 22.01 T O ATOM 3233 ND2 ASN T 1828.368 20.346 61.423 1.00 26.13 T N ATOM 3234 N PHE T 19 27.394 19.26955.706 1.00 18.27 T N ATOM 3235 CA PHE T 19 26.959 19.672 54.383 1.0019.15 T C ATOM 3236 C PHE T 19 27.453 21.022 53.869 1.00 20.26 T C ATOM3237 O PHE T 19 27.200 21.369 52.715 1.00 20.39 T O ATOM 3238 CB PHE T19 25.441 19.539 54.305 1.00 20.26 T C ATOM 3239 CG PHE T 19 24.96518.124 54.530 1.00 21.59 T C ATOM 3240 CD1 PHE T 19 25.184 17.144 53.5651.00 21.66 T C ATOM 3241 CD2 PHE T 19 24.371 17.755 55.731 1.00 22.37 TC ATOM 3242 CE1 PHE T 19 24.823 15.819 53.790 1.00 21.75 T C ATOM 3243CE2 PHE T 19 24.003 16.425 55.970 1.00 24.36 T C ATOM 3244 CZ PHE T 1924.232 15.456 54.995 1.00 22.96 T C ATOM 3245 N LYS T 20 28.162 21.77954.706 1.00 19.77 T N ATOM 3246 CA LYS T 20 28.737 23.044 54.252 1.0018.78 T C ATOM 3247 C LYS T 20 29.855 22.526 53.362 1.00 18.12 T C ATOM3248 O LYS T 20 30.848 21.993 53.853 1.00 19.69 T O ATOM 3249 CB LYS T20 29.326 23.831 55.414 1.00 20.11 T C ATOM 3250 CG LYS T 20 28.77725.232 55.535 1.00 22.19 T C ATOM 3251 CD LYS T 20 29.115 26.090 54.3381.00 21.31 T C ATOM 3252 CE LYS T 20 28.434 27.437 54.474 1.00 21.39 T CATOM 3253 NZ LYS T 20 28.973 28.453 53.548 1.00 23.07 T N ATOM 3254 NTHR T 21 29.692 22.684 52.056 1.00 16.64 T N ATOM 3255 CA THR T 2130.643 22.143 51.100 1.00 16.45 T C ATOM 3256 C THR T 21 31.364 23.16750.243 1.00 18.19 T C ATOM 3257 O THR T 21 30.749 23.879 49.453 1.0017.44 T O ATOM 3258 CB THR T 21 29.911 21.151 50.192 1.00 15.26 T C ATOM3259 OG1 THR T 21 29.179 20.236 51.016 1.00 16.35 T O ATOM 3260 CG2 THRT 21 30.885 20.380 49.320 1.00 16.11 T C ATOM 3261 N ILE T 22 32.68223.215 50.394 1.00 19.00 T N ATOM 3262 CA ILE T 22 33.511 24.146 49.6481.00 19.12 T C ATOM 3263 C ILE T 22 34.603 23.396 48.896 1.00 18.47 T CATOM 3264 O ILE T 22 35.326 22.588 49.477 1.00 18.08 T O ATOM 3265 CBILE T 22 34.180 25.169 50.597 1.00 20.41 T C ATOM 3266 CG1 ILE T 2233.108 25.959 51.353 1.00 21.22 T C ATOM 3267 CG2 ILE T 22 35.075 26.12149.804 1.00 19.96 T C ATOM 3268 CD1 ILE T 22 33.673 26.948 52.352 1.0021.24 T C ATOM 3269 N LEU T 23 34.711 23.658 47.599 1.00 17.48 T N ATOM3270 CA LEU T 23 35.738 23.029 46.783 1.00 18.70 T C ATOM 3271 C LEU T23 36.967 23.925 46.847 1.00 17.68 T C ATOM 3272 O LEU T 23 36.85925.141 46.691 1.00 18.29 T O ATOM 3273 CB LEU T 23 35.275 22.905 45.3291.00 19.42 T C ATOM 3274 CG LEU T 23 36.258 22.183 44.399 1.00 21.43 T CATOM 3275 CD1 LEU T 23 36.325 20.714 44.790 1.00 19.69 T C ATOM 3276 CD2LEU T 23 35.820 22.334 42.944 1.00 17.72 T C ATOM 3277 N GLU T 24 38.12923.334 47.093 1.00 16.78 T N ATOM 3278 CA GLU T 24 39.367 24.102 47.1651.00 18.87 T C ATOM 3279 C GLU T 24 40.354 23.566 46.146 1.00 20.20 T CATOM 3280 O GLU T 24 40.262 22.411 45.735 1.00 20.83 T O ATOM 3281 CBGLU T 24 39.968 24.025 48.575 1.00 18.72 T C ATOM 3282 CG GLU T 2439.349 25.019 49.553 1.00 21.38 T C ATOM 3283 CD GLU T 24 39.777 24.78950.988 1.00 23.65 T C ATOM 3284 OE1 GLU T 24 40.878 24.291 51.202 1.0025.81 T O ATOM 3285 OE2 GLU T 24 39.008 25.125 51.887 1.00 26.26 T OATOM 3286 N TRP T 25 41.300 24.401 45.735 1.00 19.89 T N ATOM 3287 CATRP T 25 42.280 23.965 44.759 1.00 20.95 T C ATOM 3288 C TRP T 25 43.52424.843 44.721 1.00 22.24 T C ATOM 3289 O TRP T 25 43.635 25.829 45.4511.00 23.01 T O ATOM 3290 CB TRP T 25 41.629 23.912 43.366 1.00 18.38 T CATOM 3291 CG TRP T 25 41.213 25.252 42.815 1.00 16.29 T C ATOM 3292 CD1TRP T 25 41.994 26.133 42.115 1.00 16.76 T C ATOM 3293 CD2 TRP T 2539.917 25.856 42.911 1.00 14.79 T C ATOM 3294 NE1 TRP T 25 41.260 27.24641.765 1.00 13.11 T N ATOM 3295 CE2 TRP T 25 39.984 27.102 42.242 1.0014.48 T C ATOM 3296 CE3 TRP T 25 38.704 25.466 43.498 1.00 15.24 T CATOM 3297 CZ2 TRP T 25 38.882 27.960 42.141 1.00 14.18 T C ATOM 3298 CZ3TRP T 25 37.606 26.320 43.399 1.00 14.21 T C ATOM 3299 CH2 TRP T 2537.705 27.554 42.725 1.00 15.19 T C ATOM 3300 N GLU T 26 44.455 24.44943.862 1.00 24.44 T N ATOM 3301 CA GLU T 26 45.713 25.148 43.644 1.0027.06 T C ATOM 3302 C GLU T 26 45.713 25.499 42.159 1.00 28.34 T C ATOM3303 O GLU T 26 44.953 24.918 41.384 1.00 26.89 T O ATOM 3304 CB GLU T26 46.889 24.214 43.939 1.00 28.64 T C ATOM 3305 CG GLU T 26 46.99323.741 45.376 1.00 34.94 T C ATOM 3306 CD GLU T 26 47.761 24.705 46.2531.00 39.39 T C ATOM 3307 OE1 GLU T 26 47.870 24.444 47.440 1.00 42.73 TO ATOM 3308 OE2 GLU T 26 48.255 25.713 45.739 1.00 42.24 T O ATOM 3309 NPRO T 27 46.567 26.445 41.737 1.00 30.61 T N ATOM 3310 CA PRO T 2747.516 27.202 42.550 1.00 33.08 T C ATOM 3311 C PRO T 27 47.039 28.64642.694 1.00 36.39 T C ATOM 3312 O PRO T 27 45.969 29.008 42.204 1.0037.38 T O ATOM 3313 CB PRO T 27 48.781 27.116 41.722 1.00 31.05 T C ATOM3314 CG PRO T 27 48.232 27.369 40.350 1.00 29.94 T C ATOM 3315 CD PRO T27 46.943 26.535 40.312 1.00 29.62 T C ATOM 3316 N LYS T 28 47.84429.469 43.354 1.00 40.49 T N ATOM 3317 CA LYS T 28 47.509 30.874 43.5341.00 44.79 T C ATOM 3318 C LYS T 28 47.525 31.555 42.169 1.00 46.88 T CATOM 3319 O LYS T 28 48.585 31.737 41.566 1.00 47.96 T O ATOM 3320 CBLYS T 28 48.518 31.537 44.472 1.00 45.11 T C ATOM 3321 CG LYS T 2848.533 30.923 45.859 1.00 46.65 T C ATOM 3322 CD LYS T 28 47.146 30.96946.483 1.00 47.76 T C ATOM 3323 CE LYS T 28 47.120 30.295 47.843 1.0049.21 T C ATOM 3324 NZ LYS T 28 45.769 30.375 48.468 1.00 50.84 T N ATOM3325 N PRO T 29 46.342 31.942 41.667 1.00 47.94 T N ATOM 3326 CA PRO T29 46.170 32.602 40.371 1.00 48.83 T C ATOM 3327 C PRO T 29 47.02633.841 40.130 1.00 49.78 T C ATOM 3328 O PRO T 29 46.997 34.802 40.8991.00 49.58 T O ATOM 3329 CB PRO T 29 44.677 32.914 40.339 1.00 48.24 T CATOM 3330 CG PRO T 29 44.346 33.102 41.778 1.00 47.36 T C ATOM 3331 CDPRO T 29 45.074 31.952 42.417 1.00 48.57 T C ATOM 3332 N VAL T 30 47.79033.795 39.044 1.00 50.46 T N ATOM 3333 CA VAL T 30 48.656 34.894 38.6401.00 51.62 T C ATOM 3334 C VAL T 30 48.245 35.208 37.210 1.00 51.40 T CATOM 3335 O VAL T 30 48.602 34.479 36.283 1.00 51.31 T O ATOM 3336 CBVAL T 30 50.138 34.482 38.664 1.00 51.98 T C ATOM 3337 CG1 VAL T 3051.002 35.657 38.258 1.00 52.42 T C ATOM 3338 CG2 VAL T 30 50.523 33.99340.055 1.00 51.87 T C ATOM 3339 N ASN T 31 47.491 36.291 37.033 1.0050.80 T N ATOM 3340 CA ASN T 31 46.994 36.652 35.709 1.00 49.64 T C ATOM3341 C ASN T 31 46.213 35.437 35.222 1.00 46.82 T C ATOM 3342 O ASN T 3146.349 35.007 34.077 1.00 46.96 T O ATOM 3343 CB ASN T 31 48.155 36.95234.760 1.00 52.08 T C ATOM 3344 CG ASN T 31 48.857 38.249 35.095 1.0054.19 T C ATOM 3345 OD1 ASN T 31 48.257 39.322 35.032 1.00 56.94 T OATOM 3346 ND2 ASN T 31 50.131 38.160 35.457 1.00 54.94 T N ATOM 3347 NGLN T 32 45.392 34.897 36.118 1.00 44.02 T N ATOM 3348 CA GLN T 3244.597 33.711 35.845 1.00 39.84 T C ATOM 3349 C GLN T 32 43.356 33.69636.732 1.00 36.22 T C ATOM 3350 O GLN T 32 43.450 33.789 37.956 1.0036.42 T O ATOM 3351 CB GLN T 32 45.457 32.474 36.107 1.00 40.02 T C ATOM3352 CG GLN T 32 44.756 31.141 35.996 1.00 38.97 T C ATOM 3353 CD GLN T32 45.743 29.991 36.046 1.00 37.53 T C ATOM 3354 OE1 GLN T 32 46.61629.880 35.189 1.00 36.12 T O ATOM 3355 NE2 GLN T 32 45.614 29.136 37.0531.00 35.32 T N ATOM 3356 N VAL T 33 42.192 33.578 36.104 1.00 31.20 T NATOM 3357 CA VAL T 33 40.930 33.555 36.824 1.00 26.24 T C ATOM 3358 CVAL T 33 40.280 32.178 36.683 1.00 24.67 T C ATOM 3359 O VAL T 33 40.69831.375 35.851 1.00 23.37 T O ATOM 3360 CB VAL T 33 39.986 34.658 36.2961.00 25.12 T C ATOM 3361 CG1 VAL T 33 40.676 36.014 36.410 1.00 23.86 TC ATOM 3362 CG2 VAL T 33 39.603 34.385 34.854 1.00 26.27 T C ATOM 3363 NTYR T 34 39.260 31.911 37.493 1.00 21.25 T N ATOM 3364 CA TYR T 3438.589 30.615 37.473 1.00 19.35 T C ATOM 3365 C TYR T 34 37.070 30.67737.428 1.00 18.92 T C ATOM 3366 O TYR T 34 36.454 31.670 37.801 1.0018.57 T O ATOM 3367 CB TYR T 34 38.947 29.816 38.728 1.00 18.40 T C ATOM3368 CG TYR T 34 40.416 29.582 38.957 1.00 20.44 T C ATOM 3369 CD1 TYR T34 41.125 28.667 38.182 1.00 18.46 T C ATOM 3370 CD2 TYR T 34 41.09630.259 39.971 1.00 19.10 T C ATOM 3371 CE1 TYR T 34 42.475 28.424 38.4121.00 19.96 T C ATOM 3372 CE2 TYR T 34 42.447 30.021 40.207 1.00 20.05 TC ATOM 3373 CZ TYR T 34 43.126 29.102 39.426 1.00 20.10 T C ATOM 3374 OHTYR T 34 44.454 28.848 39.669 1.00 24.65 T O ATOM 3375 N THR T 35 36.47829.581 36.974 1.00 16.56 T N ATOM 3376 CA THR T 35 35.034 29.429 36.9561.00 16.37 T C ATOM 3377 C THR T 35 34.831 27.950 37.233 1.00 15.30 T CATOM 3378 O THR T 35 35.490 27.103 36.634 1.00 18.13 T O ATOM 3379 CBTHR T 35 34.390 29.799 35.608 1.00 15.23 T C ATOM 3380 OG1 THR T 3534.409 31.222 35.438 1.00 15.18 T O ATOM 3381 CG2 THR T 35 32.941 29.33635.581 1.00 16.79 T C ATOM 3382 N VAL T 36 33.940 27.647 38.163 1.0015.22 T N ATOM 3383 CA VAL T 36 33.669 26.271 38.543 1.00 14.65 T C ATOM3384 C VAL T 36 32.340 25.787 37.974 1.00 14.97 T C ATOM 3385 O VAL T 3631.405 26.568 37.816 1.00 15.99 T O ATOM 3386 CB VAL T 36 33.638 26.15340.086 1.00 12.56 T C ATOM 3387 CG1 VAL T 36 33.230 24.751 40.517 1.0014.14 T C ATOM 3388 CG2 VAL T 36 35.019 26.496 40.652 1.00 13.80 T CATOM 3389 N GLN T 37 32.278 24.507 37.624 1.00 14.43 T N ATOM 3390 CAGLN T 37 31.045 23.903 37.136 1.00 14.45 T C ATOM 3391 C GLN T 37 30.79622.668 37.990 1.00 14.47 T C ATOM 3392 O GLN T 37 31.733 21.976 38.3811.00 14.12 T O ATOM 3393 CB GLN T 37 31.152 23.468 35.671 1.00 14.86 T CATOM 3394 CG GLN T 37 31.085 24.583 34.637 1.00 14.48 T C ATOM 3395 CDGLN T 37 30.857 24.037 33.234 1.00 13.74 T C ATOM 3396 OE1 GLN T 3731.300 22.940 32.912 1.00 13.95 T O ATOM 3397 NE2 GLN T 37 30.175 24.80732.393 1.00 10.80 T N ATOM 3398 N ILE T 38 29.533 22.399 38.287 1.0014.90 T N ATOM 3399 CA ILE T 38 29.176 21.231 39.070 1.00 14.60 T C ATOM3400 C ILE T 38 27.965 20.576 38.417 1.00 16.38 T C ATOM 3401 O ILE T 3827.150 21.252 37.788 1.00 17.10 T O ATOM 3402 CB ILE T 38 28.829 21.61740.521 1.00 15.19 T C ATOM 3403 CG1 ILE T 38 28.607 20.351 41.358 1.0014.88 T C ATOM 3404 CG2 ILE T 38 27.601 22.530 40.539 1.00 10.78 T CATOM 3405 CD1 ILE T 38 28.402 20.620 42.845 1.00 14.77 T C ATOM 3406 NSER T 39 27.857 19.260 38.557 1.00 16.00 T N ATOM 3407 CA SER T 3926.737 18.529 37.989 1.00 15.27 T C ATOM 3408 C SER T 39 26.642 17.15738.622 1.00 15.45 T C ATOM 3409 O SER T 39 27.511 16.748 39.382 1.0016.91 T O ATOM 3410 CB SER T 39 26.948 18.327 36.491 1.00 12.90 T C ATOM3411 OG SER T 39 27.999 17.389 36.285 1.00 12.71 T O ATOM 3412 N THR T40 25.569 16.453 38.295 1.00 17.91 T N ATOM 3413 CA THR T 40 25.38115.088 38.745 1.00 18.74 T C ATOM 3414 C THR T 40 25.637 14.283 37.4801.00 21.10 T C ATOM 3415 O THR T 40 25.606 14.839 36.378 1.00 20.86 T OATOM 3416 CB THR T 40 23.947 14.834 39.245 1.00 19.11 T C ATOM 3417 OG1THR T 40 23.002 15.399 38.325 1.00 17.75 T O ATOM 3418 CG2 THR T 4023.755 15.448 40.620 1.00 17.44 T C ATOM 3419 N LYS T 41 25.896 12.98937.639 1.00 24.75 T N ATOM 3420 CA LYS T 41 26.183 12.079 36.527 1.0026.61 T C ATOM 3421 C LYS T 41 25.427 12.345 35.224 1.00 26.89 T C ATOM3422 O LYS T 41 26.032 12.422 34.154 1.00 27.99 T O ATOM 3423 CB LYS T41 25.922 10.637 36.970 1.00 31.82 T C ATOM 3424 CG LYS T 41 26.0899.598 35.873 1.00 37.07 T C ATOM 3425 CD LYS T 41 25.717 8.204 36.3711.00 39.57 T C ATOM 3426 CE LYS T 41 25.812 7.175 35.253 1.00 40.27 T CATOM 3427 NZ LYS T 41 25.454 5.808 35.729 1.00 43.52 T N ATOM 3428 N SERT 42 24.108 12.473 35.303 1.00 24.42 T N ATOM 3429 CA SER T 42 23.32412.711 34.105 1.00 24.61 T C ATOM 3430 C SER T 42 22.618 14.066 34.0811.00 22.94 T C ATOM 3431 O SER T 42 21.641 14.244 33.360 1.00 25.38 T OATOM 3432 CB SER T 42 22.299 11.588 33.926 1.00 26.04 T C ATOM 3433 OGSER T 42 21.442 11.505 35.048 1.00 31.07 T O ATOM 3434 N GLY T 43 23.11415.017 34.866 1.00 19.49 T N ATOM 3435 CA GLY T 43 22.513 16.338 34.8981.00 18.07 T C ATOM 3436 C GLY T 43 23.352 17.340 34.125 1.00 15.78 T CATOM 3437 O GLY T 43 24.494 17.058 33.774 1.00 15.61 T O ATOM 3438 N ASPT 44 22.787 18.508 33.852 1.00 15.33 T N ATOM 3439 CA ASP T 44 23.50019.543 33.119 1.00 15.18 T C ATOM 3440 C ASP T 44 24.586 20.168 33.9911.00 15.75 T C ATOM 3441 O ASP T 44 24.536 20.085 35.220 1.00 14.67 T OATOM 3442 CB ASP T 44 22.532 20.645 32.664 1.00 14.49 T C ATOM 3443 CGASP T 44 21.512 20.163 31.635 1.00 15.31 T C ATOM 3444 OD1 ASP T 4421.724 19.121 31.012 1.00 11.39 T O ATOM 3445 OD2 ASP T 44 20.500 20.85731.448 1.00 16.14 T O ATOM 3446 N TRP T 45 25.570 20.794 33.356 1.0015.26 T N ATOM 3447 CA TRP T 45 26.632 21.449 34.104 1.00 16.12 T C ATOM3448 C TRP T 45 26.155 22.832 34.532 1.00 16.65 T C ATOM 3449 O TRP T 4525.592 23.575 33.738 1.00 17.64 T O ATOM 3450 CB TRP T 45 27.895 21.57633.259 1.00 14.65 T C ATOM 3451 CG TRP T 45 28.542 20.254 32.967 1.0016.11 T C ATOM 3452 CD1 TRP T 45 28.359 19.476 31.859 1.00 14.82 T CATOM 3453 CD2 TRP T 45 29.469 19.550 33.804 1.00 15.28 T C ATOM 3454 NE1TRP T 45 29.119 18.332 31.951 1.00 14.03 T N ATOM 3455 CE2 TRP T 4529.812 18.352 33.135 1.00 15.34 T C ATOM 3456 CE3 TRP T 45 30.044 19.81435.056 1.00 17.68 T C ATOM 3457 CZ2 TRP T 45 30.708 17.420 33.672 1.0014.08 T C ATOM 3458 CZ3 TRP T 45 30.938 18.884 35.595 1.00 15.15 T CATOM 3459 CH2 TRP T 45 31.260 17.703 34.899 1.00 15.49 T C ATOM 3460 NLYS T 46 26.374 23.165 35.795 1.00 16.58 T N ATOM 3461 CA LYS T 4625.960 24.455 36.323 1.00 17.49 T C ATOM 3462 C LYS T 46 27.218 25.24036.702 1.00 16.41 T C ATOM 3463 O LYS T 46 28.109 24.704 37.358 1.0017.90 T O ATOM 3464 CB LYS T 46 25.070 24.223 37.545 1.00 18.63 T C ATOM3465 CG LYS T 46 24.011 25.285 37.794 1.00 25.36 T C ATOM 3466 CD LYS T46 24.421 26.245 38.886 1.00 27.44 T C ATOM 3467 CE LYS T 46 23.24527.096 39.336 1.00 30.02 T C ATOM 3468 NZ LYS T 46 22.215 26.308 40.0631.00 30.73 T N ATOM 3469 N SER T 47 27.299 26.499 36.276 1.00 16.11 T NATOM 3470 CA SER T 47 28.460 27.334 36.582 1.00 14.72 T C ATOM 3471 CSER T 47 28.330 28.031 37.928 1.00 13.96 T C ATOM 3472 O SER T 47 27.24428.454 38.319 1.00 13.03 T O ATOM 3473 CB SER T 47 28.678 28.386 35.4881.00 11.64 T C ATOM 3474 OG SER T 47 29.306 27.819 34.350 1.00 15.92 T OATOM 3475 N LYS T 48 29.456 28.163 38.619 1.00 13.74 T N ATOM 3476 CALYS T 48 29.503 28.794 39.935 1.00 15.63 T C ATOM 3477 C LYS T 48 30.80129.581 40.095 1.00 15.18 T C ATOM 3478 O LYS T 48 31.774 29.346 39.3761.00 14.77 T O ATOM 3479 CB LYS T 48 29.447 27.724 41.033 1.00 13.97 T CATOM 3480 CG LYS T 48 28.293 26.747 40.906 1.00 15.98 T C ATOM 3481 CDLYS T 48 27.363 26.832 42.093 1.00 19.94 T C ATOM 3482 CE LYS T 4826.789 28.221 42.253 1.00 19.83 T C ATOM 3483 NZ LYS T 48 25.892 28.30643.425 1.00 18.63 T N ATOM 3484 N CYS T 49 30.806 30.508 41.046 1.0016.26 T N ATOM 3485 CA CYS T 49 31.993 31.308 41.339 1.00 17.07 T C ATOM3486 C CYS T 49 32.635 31.844 40.058 1.00 17.80 T C ATOM 3487 O CYS T 4933.815 31.627 39.784 1.00 17.68 T O ATOM 3488 CB CYS T 49 32.975 30.44842.144 1.00 15.94 T C ATOM 3489 SG CYS T 49 32.249 29.824 43.705 1.0018.32 T S ATOM 3490 N PHE T 50 31.826 32.568 39.293 1.00 19.09 T N ATOM3491 CA PHE T 50 32.208 33.145 38.006 1.00 19.69 T C ATOM 3492 C PHE T50 33.438 34.046 38.020 1.00 18.93 T C ATOM 3493 O PHE T 50 33.46235.073 38.687 1.00 19.65 T O ATOM 3494 CB PHE T 50 31.018 33.925 37.4371.00 21.03 T C ATOM 3495 CG PHE T 50 29.705 33.212 37.598 1.00 22.82 T CATOM 3496 CD1 PHE T 50 29.410 32.090 36.834 1.00 23.21 T C ATOM 3497 CD2PHE T 50 28.791 33.626 38.562 1.00 24.00 T C ATOM 3498 CE1 PHE T 5028.225 31.388 37.031 1.00 22.86 T C ATOM 3499 CE2 PHE T 50 27.604 32.92938.768 1.00 24.77 T C ATOM 3500 CZ PHE T 50 27.324 31.808 38.000 1.0024.10 T C ATOM 3501 N TYR T 51 34.454 33.646 37.264 1.00 19.61 T N ATOM3502 CA TYR T 51 35.694 34.404 37.135 1.00 19.80 T C ATOM 3503 C TYR T51 36.262 34.886 38.459 1.00 20.72 T C ATOM 3504 O TYR T 51 36.66236.043 38.590 1.00 20.88 T O ATOM 3505 CB TYR T 51 35.470 35.601 36.2121.00 20.21 T C ATOM 3506 CG TYR T 51 34.778 35.245 34.915 1.00 21.19 T CATOM 3507 CD1 TYR T 51 35.358 34.354 34.011 1.00 20.94 T C ATOM 3508 CD2TYR T 51 33.536 35.795 34.596 1.00 22.01 T C ATOM 3509 CE1 TYR T 5134.717 34.021 32.820 1.00 23.56 T C ATOM 3510 CE2 TYR T 51 32.888 35.47133.409 1.00 23.16 T C ATOM 3511 CZ TYR T 51 33.481 34.586 32.527 1.0025.31 T C ATOM 3512 OH TYR T 51 32.835 34.271 31.353 1.00 29.02 T O ATOM3513 N THR T 52 36.300 33.989 39.436 1.00 20.20 T N ATOM 3514 CA THR T52 36.828 34.301 40.754 1.00 19.96 T C ATOM 3515 C THR T 52 38.34834.188 40.741 1.00 20.71 T C ATOM 3516 O THR T 52 38.916 33.409 39.9701.00 19.97 T O ATOM 3517 CB THR T 52 36.283 33.317 41.816 1.00 19.38 T CATOM 3518 OG1 THR T 52 36.848 33.631 43.094 1.00 18.27 T O ATOM 3519 CG2THR T 52 36.651 31.878 41.452 1.00 20.27 T C ATOM 3520 N THR T 53 39.00734.973 41.585 1.00 20.41 T N ATOM 3521 CA THR T 53 40.460 34.911 41.6881.00 22.43 T C ATOM 3522 C THR T 53 40.862 34.112 42.934 1.00 23.31 T CATOM 3523 O THR T 53 42.042 33.872 43.178 1.00 24.50 T O ATOM 3524 CBTHR T 53 41.094 36.318 41.751 1.00 21.43 T C ATOM 3525 OG1 THR T 5340.475 37.077 42.793 1.00 23.60 T O ATOM 3526 CG2 THR T 53 40.919 37.03940.423 1.00 20.43 T C ATOM 3527 N ASP T 54 39.878 33.701 43.727 1.0024.66 T N ATOM 3528 CA ASP T 54 40.170 32.907 44.910 1.00 24.86 T C ATOM3529 C ASP T 54 40.341 31.467 44.447 1.00 24.57 T C ATOM 3530 O ASP T 5439.991 31.124 43.311 1.00 23.26 T O ATOM 3531 CB ASP T 54 39.027 32.99145.920 1.00 28.59 T C ATOM 3532 CG ASP T 54 38.695 34.418 46.307 1.0031.77 T C ATOM 3533 OD1 ASP T 54 39.607 35.179 46.642 1.00 35.02 T OATOM 3534 OD2 ASP T 54 37.529 34.759 46.279 1.00 36.17 T O ATOM 3535 NTHR T 55 40.888 30.625 45.316 1.00 20.61 T N ATOM 3536 CA THR T 5541.088 29.230 44.969 1.00 18.26 T C ATOM 3537 C THR T 55 40.114 28.33945.741 1.00 18.54 T C ATOM 3538 O THR T 55 40.483 27.264 46.222 1.0016.66 T O ATOM 3539 CB THR T 55 42.526 28.806 45.266 1.00 17.06 T C ATOM3540 OG1 THR T 55 42.852 29.159 46.612 1.00 17.45 T O ATOM 3541 CG2 THRT 55 43.488 29.500 44.321 1.00 19.50 T C ATOM 3542 N GLU T 56 38.87128.804 45.857 1.00 15.86 T N ATOM 3543 CA GLU T 56 37.822 28.072 46.5531.00 17.50 T C ATOM 3544 C GLU T 56 36.462 28.477 45.999 1.00 16.59 T CATOM 3545 O GLU T 56 36.294 29.576 45.475 1.00 15.56 T O ATOM 3546 CBGLU T 56 37.837 28.387 48.053 1.00 17.92 T C ATOM 3547 CG GLU T 5637.396 29.809 48.374 1.00 20.51 T C ATOM 3548 CD GLU T 56 37.265 30.06149.859 1.00 24.03 T C ATOM 3549 OE1 GLU T 56 38.221 29.802 50.582 1.0026.81 T O ATOM 3550 OE2 GLU T 56 36.205 30.518 50.287 1.00 26.27 T OATOM 3551 N CYS T 57 35.490 27.586 46.129 1.00 16.04 T N ATOM 3552 CACYS T 57 34.147 27.870 45.665 1.00 16.17 T C ATOM 3553 C CYS T 57 33.14027.164 46.552 1.00 15.98 T C ATOM 3554 O CYS T 57 33.225 25.954 46.7541.00 14.72 T O ATOM 3555 CB CYS T 57 33.963 27.403 44.219 1.00 17.24 T CATOM 3556 SG CYS T 57 32.314 27.793 43.557 1.00 17.97 T S ATOM 3557 NASP T 58 32.187 27.918 47.084 1.00 14.99 T N ATOM 3558 CA ASP T 5831.172 27.326 47.934 1.00 15.94 T C ATOM 3559 C ASP T 58 30.115 26.67747.061 1.00 16.95 T C ATOM 3560 O ASP T 58 29.477 27.340 46.244 1.0017.86 T O ATOM 3561 CB ASP T 58 30.526 28.385 48.829 1.00 16.18 T C ATOM3562 CG ASP T 58 29.436 27.806 49.715 1.00 17.55 T C ATOM 3563 OD1 ASP T58 29.529 26.636 50.053 1.00 15.23 T O ATOM 3564 OD2 ASP T 58 28.50228.531 50.073 1.00 18.41 T O ATOM 3565 N LEU T 59 29.939 25.373 47.2271.00 16.87 T N ATOM 3566 CA LEU T 59 28.951 24.643 46.449 1.00 16.97 T CATOM 3567 C LEU T 59 27.832 24.092 47.331 1.00 17.59 T C ATOM 3568 O LEUT 59 27.077 23.218 46.916 1.00 19.55 T O ATOM 3569 CB LEU T 59 29.63823.513 45.682 1.00 14.54 T C ATOM 3570 CG LEU T 59 30.694 24.010 44.6861.00 16.18 T C ATOM 3571 CD1 LEU T 59 31.435 22.828 44.072 1.00 13.02 TC ATOM 3572 CD2 LEU T 59 30.019 24.850 43.606 1.00 14.07 T C ATOM 3573 NTHR T 60 27.718 24.630 48.541 1.00 18.48 T N ATOM 3574 CA THR T 6026.701 24.199 49.495 1.00 20.05 T C ATOM 3575 C THR T 60 25.274 24.22848.952 1.00 20.61 T C ATOM 3576 O THR T 60 24.558 23.230 49.030 1.0020.04 T O ATOM 3577 CB THR T 60 26.748 25.062 50.779 1.00 20.92 T C ATOM3578 OG1 THR T 60 28.024 24.909 51.415 1.00 21.02 T O ATOM 3579 CG2 THRT 60 25.654 24.647 51.747 1.00 19.78 T C ATOM 3580 N ASP T 61 24.85925.368 48.405 1.00 20.95 T N ATOM 3581 CA ASP T 61 23.500 25.507 47.8841.00 22.33 T C ATOM 3582 C ASP T 61 23.142 24.529 46.778 1.00 21.88 T CATOM 3583 O ASP T 61 21.967 24.220 46.574 1.00 23.89 T O ATOM 3584 CBASP T 61 23.252 26.934 47.391 1.00 23.16 T C ATOM 3585 CG ASP T 6123.321 27.947 48.507 1.00 26.60 T C ATOM 3586 OD1 ASP T 61 23.175 27.55049.659 1.00 28.12 T O ATOM 3587 OD2 ASP T 61 23.511 29.127 48.221 1.0031.54 T O ATOM 3588 N GLU T 62 24.146 24.042 46.060 1.00 20.11 T N ATOM3589 CA GLU T 62 23.890 23.102 44.986 1.00 21.57 T C ATOM 3590 C GLU T62 23.774 21.671 45.504 1.00 21.37 T C ATOM 3591 O GLU T 62 22.84820.950 45.130 1.00 22.03 T O ATOM 3592 CB GLU T 62 24.996 23.179 43.9251.00 20.82 T C ATOM 3593 CG GLU T 62 25.211 24.565 43.313 1.00 22.54 T CATOM 3594 CD GLU T 62 23.923 25.198 42.794 1.00 26.23 T C ATOM 3595 OE1GLU T 62 23.135 24.492 42.164 1.00 25.97 T O ATOM 3596 OE2 GLU T 6223.717 26.403 43.012 1.00 24.60 T O ATOM 3597 N ILE T 63 24.693 21.25746.375 1.00 19.96 T N ATOM 3598 CA ILE T 63 24.656 19.887 46.878 1.0020.43 T C ATOM 3599 C ILE T 63 23.529 19.576 47.870 1.00 20.80 T C ATOM3600 O ILE T 63 23.082 18.434 47.951 1.00 19.50 T O ATOM 3601 CB ILE T63 26.035 19.460 47.477 1.00 20.40 T C ATOM 3602 CG1 ILE T 63 26.42420.356 48.654 1.00 19.56 T C ATOM 3603 CG2 ILE T 63 27.105 19.513 46.3981.00 18.09 T C ATOM 3604 CD1 ILE T 63 25.877 19.894 49.986 1.00 19.86 TC ATOM 3605 N VAL T 64 23.047 20.576 48.603 1.00 20.09 T N ATOM 3606 CAVAL T 64 21.967 20.334 49.558 1.00 20.98 T C ATOM 3607 C VAL T 64 20.61420.092 48.875 1.00 23.72 T C ATOM 3608 O VAL T 64 19.638 19.736 49.5371.00 21.27 T O ATOM 3609 CB VAL T 64 21.804 21.501 50.568 1.00 20.02 T CATOM 3610 CG1 VAL T 64 23.093 21.690 51.358 1.00 20.46 T C ATOM 3611 CG2VAL T 64 21.405 22.775 49.842 1.00 20.60 T C ATOM 3612 N LYS T 65 20.55320.294 47.559 1.00 25.22 T N ATOM 3613 CA LYS T 65 19.318 20.065 46.8091.00 28.22 T C ATOM 3614 C LYS T 65 18.978 18.574 46.822 1.00 27.08 T CATOM 3615 O LYS T 65 17.812 18.194 46.764 1.00 28.54 T O ATOM 3616 CBLYS T 65 19.466 20.565 45.366 1.00 30.57 T C ATOM 3617 CG LYS T 6519.579 22.081 45.256 1.00 32.86 T C ATOM 3618 CD LYS T 65 19.681 22.54443.811 1.00 35.41 T C ATOM 3619 CE LYS T 65 19.767 24.064 43.735 1.0037.84 T C ATOM 3620 NZ LYS T 65 19.813 24.564 42.334 1.00 39.60 T N ATOM3621 N ASP T 66 20.014 17.742 46.879 1.00 26.86 T N ATOM 3622 CA ASP T66 19.877 16.291 46.956 1.00 24.78 T C ATOM 3623 C ASP T 66 21.20515.780 47.494 1.00 23.00 T C ATOM 3624 O ASP T 66 22.125 15.490 46.7341.00 21.38 T O ATOM 3625 CB ASP T 66 19.609 15.669 45.586 1.00 26.36 T CATOM 3626 CG ASP T 66 19.251 14.188 45.680 1.00 29.40 T C ATOM 3627 OD1ASP T 66 19.538 13.568 46.722 1.00 28.55 T O ATOM 3628 OD2 ASP T 6618.695 13.648 44.717 1.00 31.14 T O ATOM 3629 N VAL T 67 21.300 15.67248.814 1.00 22.91 T N ATOM 3630 CA VAL T 67 22.530 15.221 49.452 1.0022.94 T C ATOM 3631 C VAL T 67 22.927 13.783 49.125 1.00 24.63 T C ATOM3632 O VAL T 67 24.071 13.390 49.356 1.00 24.10 T O ATOM 3633 CB VAL T67 22.449 15.384 50.992 1.00 22.47 T C ATOM 3634 CG1 VAL T 67 22.18016.846 51.350 1.00 17.69 T C ATOM 3635 CG2 VAL T 67 21.364 14.488 51.5631.00 19.93 T C ATOM 3636 N LYS T 68 21.998 13.003 48.578 1.00 26.06 T NATOM 3637 CA LYS T 68 22.284 11.608 48.239 1.00 27.04 T C ATOM 3638 CLYS T 68 22.873 11.395 46.850 1.00 26.31 T C ATOM 3639 O LYS T 68 23.34210.304 46.531 1.00 24.28 T O ATOM 3640 CB LYS T 68 21.024 10.759 48.4011.00 28.46 T C ATOM 3641 CG LYS T 68 20.634 10.547 49.850 1.00 30.19 T CATOM 3642 CD LYS T 68 19.389 9.699 49.975 1.00 32.33 T C ATOM 3643 CELYS T 68 19.115 9.356 51.425 1.00 34.80 T C ATOM 3644 NZ LYS T 68 20.2358.569 52.002 1.00 38.91 T N ATOM 3645 N GLN T 69 22.848 12.436 46.0251.00 26.68 T N ATOM 3646 CA GLN T 69 23.404 12.351 44.681 1.00 24.77 T CATOM 3647 C GLN T 69 24.924 12.389 44.739 1.00 23.29 T C ATOM 3648 O GLNT 69 25.501 12.750 45.762 1.00 22.51 T O ATOM 3649 CB GLN T 69 22.90113.519 43.829 1.00 27.54 T C ATOM 3650 CG GLN T 69 21.556 13.274 43.1731.00 32.96 T C ATOM 3651 CD GLN T 69 21.628 12.171 42.135 1.00 35.85 T CATOM 3652 OE1 GLN T 69 22.338 12.292 41.138 1.00 37.60 T O ATOM 3653 NE2GLN T 69 20.901 11.084 42.369 1.00 39.16 T N ATOM 3654 N THR T 70 25.56211.995 43.640 1.00 21.11 T N ATOM 3655 CA THR T 70 27.013 12.016 43.5311.00 20.59 T C ATOM 3656 C THR T 70 27.345 13.152 42.570 1.00 20.22 T CATOM 3657 O THR T 70 26.917 13.149 41.414 1.00 19.62 T O ATOM 3658 CBTHR T 70 27.570 10.687 42.978 1.00 19.99 T C ATOM 3659 OG1 THR T 7027.344 9.643 43.931 1.00 21.36 T O ATOM 3660 CG2 THR T 70 29.067 10.80242.728 1.00 18.95 T C ATOM 3661 N TYR T 71 28.102 14.127 43.061 1.0018.76 T N ATOM 3662 CA TYR T 71 28.462 15.292 42.271 1.00 17.58 T C ATOM3663 C TYR T 71 29.885 15.284 41.752 1.00 17.20 T C ATOM 3664 O TYR T 7130.786 14.721 42.366 1.00 17.10 T O ATOM 3665 CB TYR T 71 28.263 16.57243.095 1.00 15.82 T C ATOM 3666 CG TYR T 71 26.852 16.779 43.587 1.0015.19 T C ATOM 3667 CD1 TYR T 71 26.381 16.119 44.729 1.00 15.57 T CATOM 3668 CD2 TYR T 71 25.967 17.598 42.887 1.00 14.29 T C ATOM 3669 CE1TYR T 71 25.065 16.268 45.155 1.00 14.24 T C ATOM 3670 CE2 TYR T 7124.649 17.752 43.302 1.00 14.12 T C ATOM 3671 CZ TYR T 71 24.205 17.08344.435 1.00 15.17 T C ATOM 3672 OH TYR T 71 22.901 17.226 44.844 1.0013.94 T O ATOM 3673 N LEU T 72 30.077 15.926 40.609 1.00 17.96 T N ATOM3674 CA LEU T 72 31.397 16.052 40.017 1.00 18.23 T C ATOM 3675 C LEU T72 31.517 17.536 39.729 1.00 17.51 T C ATOM 3676 O LEU T 72 30.55618.179 39.300 1.00 17.06 T O ATOM 3677 CB LEU T 72 31.500 15.256 38.7121.00 22.12 T C ATOM 3678 CG LEU T 72 32.895 14.972 38.119 1.00 26.17 T CATOM 3679 CD1 LEU T 72 33.519 16.243 37.563 1.00 28.99 T C ATOM 3680 CD2LEU T 72 33.792 14.356 39.182 1.00 25.19 T C ATOM 3681 N ALA T 73 32.68618.089 40.003 1.00 17.91 T N ATOM 3682 CA ALA T 73 32.928 19.496 39.7511.00 16.95 T C ATOM 3683 C ALA T 73 34.197 19.592 38.922 1.00 16.12 T CATOM 3684 O ALA T 73 34.947 18.624 38.809 1.00 18.51 T O ATOM 3685 CBALA T 73 33.092 20.240 41.065 1.00 15.74 T C ATOM 3686 N ARG T 74 34.41520.746 38.312 1.00 15.02 T N ATOM 3687 CA ARG T 74 35.613 20.966 37.5241.00 14.43 T C ATOM 3688 C ARG T 74 35.926 22.453 37.535 1.00 14.10 T CATOM 3689 O ARG T 74 35.024 23.293 37.512 1.00 13.27 T O ATOM 3690 CBARG T 74 35.444 20.438 36.090 1.00 13.57 T C ATOM 3691 CG ARG T 7434.246 20.969 35.312 1.00 15.95 T C ATOM 3692 CD ARG T 74 34.070 20.16134.015 1.00 15.26 T C ATOM 3693 NE ARG T 74 32.983 20.658 33.173 1.0011.15 T N ATOM 3694 CZ ARG T 74 32.545 20.051 32.071 1.00 13.10 T C ATOM3695 NH1 ARG T 74 33.093 18.910 31.661 1.00 9.53 T N ATOM 3696 NH2 ARG T74 31.562 20.594 31.364 1.00 10.82 T N ATOM 3697 N VAL T 75 37.21122.767 37.599 1.00 14.14 T N ATOM 3698 CA VAL T 75 37.672 24.147 37.6431.00 15.10 T C ATOM 3699 C VAL T 75 38.307 24.589 36.333 1.00 16.01 T CATOM 3700 O VAL T 75 39.301 24.016 35.896 1.00 14.34 T O ATOM 3701 CBVAL T 75 38.708 24.336 38.773 1.00 15.28 T C ATOM 3702 CG1 VAL T 7539.280 25.747 38.731 1.00 13.98 T C ATOM 3703 CG2 VAL T 75 38.058 24.06540.122 1.00 14.39 T C ATOM 3704 N PHE T 76 37.722 25.604 35.708 1.0018.72 T N ATOM 3705 CA PHE T 76 38.247 26.140 34.460 1.00 21.14 T C ATOM3706 C PHE T 76 39.211 27.272 34.780 1.00 22.66 T C ATOM 3707 O PHE T 7638.992 28.035 35.723 1.00 23.68 T O ATOM 3708 CB PHE T 76 37.112 26.66833.583 1.00 23.60 T C ATOM 3709 CG PHE T 76 36.199 25.596 33.062 1.0028.84 T C ATOM 3710 CD1 PHE T 76 36.660 24.654 32.152 1.00 31.44 T CATOM 3711 CD2 PHE T 76 34.880 25.521 33.486 1.00 31.69 T C ATOM 3712 CE1PHE T 76 35.818 23.652 31.671 1.00 33.34 T C ATOM 3713 CE2 PHE T 7634.034 24.522 33.008 1.00 34.41 T C ATOM 3714 CZ PHE T 76 34.505 23.58932.101 1.00 30.45 T C ATOM 3715 N SER T 77 40.282 27.369 34.000 1.0024.37 T N ATOM 3716 CA SER T 77 41.287 28.410 34.182 1.00 25.59 T C ATOM3717 C SER T 77 41.337 29.303 32.953 1.00 27.03 T C ATOM 3718 O SER T 7741.322 28.817 31.823 1.00 25.41 T O ATOM 3719 CB SER T 77 42.668 27.79334.401 1.00 26.08 T C ATOM 3720 OG SER T 77 42.714 27.056 35.604 1.0028.24 T O ATOM 3721 N TYR T 78 41.398 30.610 33.188 1.00 29.89 T N ATOM3722 CA TYR T 78 41.465 31.601 32.119 1.00 31.65 T C ATOM 3723 C TYR T78 42.636 32.537 32.414 1.00 33.58 T C ATOM 3724 O TYR T 78 43.00932.726 33.572 1.00 34.76 T O ATOM 3725 CB TYR T 78 40.173 32.413 32.0731.00 31.59 T C ATOM 3726 CG TYR T 78 38.919 31.579 31.943 1.00 31.52 T CATOM 3727 CD1 TYR T 78 38.505 31.093 30.706 1.00 29.66 T C ATOM 3728 CD2TYR T 78 38.147 31.274 33.062 1.00 30.05 T C ATOM 3729 CE1 TYR T 7837.352 30.331 30.587 1.00 30.62 T C ATOM 3730 CE2 TYR T 78 36.998 30.51232.955 1.00 30.31 T C ATOM 3731 CZ TYR T 78 36.604 30.044 31.716 1.0030.37 T C ATOM 3732 OH TYR T 78 35.458 29.296 31.607 1.00 31.28 T O ATOM3733 N PRO T 79 43.236 33.132 31.372 1.00 35.05 T N ATOM 3734 CA PRO T79 44.365 34.047 31.573 1.00 35.74 T C ATOM 3735 C PRO T 79 43.91435.395 32.139 1.00 36.81 T C ATOM 3736 O PRO T 79 43.932 35.611 33.3521.00 37.66 T O ATOM 3737 CB PRO T 79 44.949 34.178 30.173 1.00 35.23 T CATOM 3738 CG PRO T 79 43.723 34.105 29.313 1.00 35.61 T C ATOM 3739 CDPRO T 79 42.960 32.951 29.935 1.00 35.09 T C ATOM 3740 N GLU T 91 38.16124.891 23.662 1.00 26.53 T N ATOM 3741 CA GLU T 91 37.694 24.757 25.0731.00 26.00 T C ATOM 3742 C GLU T 91 38.810 25.160 26.043 1.00 26.45 T CATOM 3743 O GLU T 91 39.991 24.986 25.748 1.00 24.05 T O ATOM 3744 CBGLU T 91 37.238 23.315 25.331 1.00 24.69 T C ATOM 3745 CG GLU T 9136.117 22.857 24.384 1.00 22.94 T C ATOM 3746 CD GLU T 91 35.711 21.40524.588 1.00 20.53 T C ATOM 3747 OE1 GLU T 91 36.581 20.582 24.780 1.0021.42 T O ATOM 3748 OE2 GLU T 91 34.525 21.111 24.538 1.00 21.55 T OATOM 3749 N PRO T 92 38.443 25.714 27.212 1.00 27.49 T N ATOM 3750 CAPRO T 92 39.402 26.153 28.232 1.00 28.13 T C ATOM 3751 C PRO T 92 40.08725.028 28.998 1.00 27.90 T C ATOM 3752 O PRO T 92 39.618 23.893 29.0121.00 28.67 T O ATOM 3753 CB PRO T 92 38.545 27.016 29.148 1.00 29.05 T CATOM 3754 CG PRO T 92 37.243 26.282 29.135 1.00 30.13 T C ATOM 3755 CDPRO T 92 37.063 25.993 27.650 1.00 28.84 T C ATOM 3756 N LEU T 93 41.19925.361 29.642 1.00 28.40 T N ATOM 3757 CA LEU T 93 41.944 24.392 30.4351.00 27.14 T C ATOM 3758 C LEU T 93 41.152 24.159 31.710 1.00 24.86 T CATOM 3759 O LEU T 93 40.576 25.094 32.268 1.00 23.66 T O ATOM 3760 CBLEU T 93 43.327 24.936 30.797 1.00 29.29 T C ATOM 3761 CG LEU T 9344.208 25.476 29.665 1.00 33.20 T C ATOM 3762 CD1 LEU T 93 45.541 25.92830.247 1.00 34.70 T C ATOM 3763 CD2 LEU T 93 44.426 24.412 28.604 1.0034.85 T C ATOM 3764 N TYR T 94 41.108 22.912 32.162 1.00 23.07 T N ATOM3765 CA TYR T 94 40.379 22.584 33.379 1.00 20.97 T C ATOM 3766 C TYR T94 40.878 21.296 34.007 1.00 19.78 T C ATOM 3767 O TYR T 94 41.67620.562 33.422 1.00 18.62 T O ATOM 3768 CB TYR T 94 38.875 22.454 33.1041.00 20.47 T C ATOM 3769 CG TYR T 94 38.496 21.246 32.272 1.00 21.39 T CATOM 3770 CD1 TYR T 94 38.595 21.268 30.877 1.00 20.22 T C ATOM 3771 CD2TYR T 94 38.054 20.071 32.883 1.00 19.95 T C ATOM 3772 CE1 TYR T 9438.266 20.149 30.113 1.00 20.60 T C ATOM 3773 CE2 TYR T 94 37.719 18.94732.128 1.00 20.65 T C ATOM 3774 CZ TYR T 94 37.828 18.993 30.747 1.0021.30 T C ATOM 3775 OH TYR T 94 37.508 17.881 30.004 1.00 21.41 T O ATOM3776 N GLU T 95 40.380 21.035 35.207 1.00 18.35 T N ATOM 3777 CA GLU T95 40.733 19.857 35.976 1.00 19.30 T C ATOM 3778 C GLU T 95 39.45219.393 36.660 1.00 18.34 T C ATOM 3779 O GLU T 95 38.667 20.216 37.1331.00 17.95 T O ATOM 3780 CB GLU T 95 41.782 20.231 37.028 1.00 22.02 T CATOM 3781 CG GLU T 95 42.241 19.097 37.936 1.00 28.22 T C ATOM 3782 CDGLU T 95 43.004 18.024 37.189 1.00 30.84 T C ATOM 3783 OE1 GLU T 9543.404 18.269 36.044 1.00 34.07 T O ATOM 3784 OE2 GLU T 95 43.205 16.95737.753 1.00 31.49 T O ATOM 3785 N ASN T 96 39.233 18.084 36.697 1.0015.73 T N ATOM 3786 CA ASN T 96 38.052 17.537 37.348 1.00 16.84 T C ATOM3787 C ASN T 96 38.375 17.281 38.815 1.00 16.63 T C ATOM 3788 O ASN T 9639.526 17.045 39.172 1.00 17.38 T O ATOM 3789 CB ASN T 96 37.623 16.21136.703 1.00 15.17 T C ATOM 3790 CG ASN T 96 37.110 16.381 35.279 1.0018.47 T C ATOM 3791 OD1 ASN T 96 36.458 17.371 34.957 1.00 16.54 T OATOM 3792 ND2 ASN T 96 37.384 15.394 34.425 1.00 16.63 T N ATOM 3793 NSER T 97 37.355 17.335 39.660 1.00 15.24 T N ATOM 3794 CA SER T 9737.523 17.068 41.082 1.00 17.45 T C ATOM 3795 C SER T 97 37.125 15.61341.313 1.00 18.06 T C ATOM 3796 O SER T 97 36.594 14.958 40.419 1.0018.60 T O ATOM 3797 CB SER T 97 36.575 17.935 41.893 1.00 16.21 T C ATOM3798 OG SER T 97 35.238 17.519 41.660 1.00 15.25 T O ATOM 3799 N PRO T98 37.402 15.076 42.508 1.00 19.40 T N ATOM 3800 CA PRO T 98 36.99113.686 42.710 1.00 19.93 T C ATOM 3801 C PRO T 98 35.478 13.714 42.8781.00 19.53 T C ATOM 3802 O PRO T 98 34.907 14.767 43.139 1.00 20.13 T OATOM 3803 CB PRO T 98 37.716 13.289 43.997 1.00 22.25 T C ATOM 3804 CGPRO T 98 37.885 14.595 44.720 1.00 22.51 T C ATOM 3805 CD PRO T 9838.269 15.537 43.606 1.00 21.78 T C ATOM 3806 N GLU T 99 34.819 12.57942.708 1.00 19.80 T N ATOM 3807 CA GLU T 99 33.378 12.555 42.872 1.0020.54 T C ATOM 3808 C GLU T 99 33.076 12.827 44.334 1.00 20.49 T C ATOM3809 O GLU T 99 33.882 12.511 45.210 1.00 20.71 T O ATOM 3810 CB GLU T99 32.819 11.198 42.464 1.00 23.90 T C ATOM 3811 CG GLU T 99 33.06210.850 41.009 1.00 30.24 T C ATOM 3812 CD GLU T 99 32.382 9.561 40.6091.00 34.08 T C ATOM 3813 OE1 GLU T 99 32.625 8.547 41.256 1.00 39.49 T OATOM 3814 OE2 GLU T 99 31.619 9.578 39.661 1.00 37.57 T O ATOM 3815 NPHE T 100 31.921 13.422 44.603 1.00 19.39 T N ATOM 3816 CA PHE T 10031.552 13.723 45.974 1.00 20.04 T C ATOM 3817 C PHE T 100 30.099 13.40446.279 1.00 19.86 T C ATOM 3818 O PHE T 100 29.195 13.977 45.684 1.0022.07 T O ATOM 3819 CB PHE T 100 31.810 15.202 46.285 1.00 18.94 T CATOM 3820 CG PHE T 100 31.554 15.570 47.721 1.00 17.26 T C ATOM 3821 CD1PHE T 100 32.348 15.051 48.734 1.00 17.16 T C ATOM 3822 CD2 PHE T 10030.506 16.417 48.063 1.00 17.80 T C ATOM 3823 CE1 PHE T 100 32.10215.369 50.072 1.00 18.82 T C ATOM 3824 CE2 PHE T 100 30.252 16.73949.402 1.00 18.00 T C ATOM 3825 CZ PHE T 100 31.053 16.212 50.405 1.0014.11 T C ATOM 3826 N THR T 101 29.880 12.486 47.213 1.00 19.96 T N ATOM3827 CA THR T 101 28.529 12.125 47.618 1.00 19.19 T C ATOM 3828 C THR T101 28.359 12.669 49.032 1.00 19.73 T C ATOM 3829 O THR T 101 28.77412.041 50.005 1.00 19.00 T O ATOM 3830 CB THR T 101 28.339 10.602 47.6161.00 19.88 T C ATOM 3831 OG1 THR T 101 28.767 10.075 46.353 1.00 19.78 TO ATOM 3832 CG2 THR T 101 26.869 10.252 47.842 1.00 16.06 T C ATOM 3833N PRO T 102 27.740 13.851 49.159 1.00 20.90 T N ATOM 3834 CA PRO T 10227.512 14.514 50.450 1.00 20.65 T C ATOM 3835 C PRO T 102 27.112 13.59551.599 1.00 21.85 T C ATOM 3836 O PRO T 102 27.826 13.483 52.594 1.0022.55 T O ATOM 3837 CB PRO T 102 26.426 15.539 50.126 1.00 20.56 T CATOM 3838 CG PRO T 102 26.710 15.892 48.691 1.00 19.84 T C ATOM 3839 CDPRO T 102 27.008 14.540 48.079 1.00 20.33 T C ATOM 3840 N TYR T 10325.964 12.946 51.458 1.00 21.87 T N ATOM 3841 CA TYR T 103 25.441 12.05052.484 1.00 22.45 T C ATOM 3842 C TYR T 103 26.464 11.034 53.003 1.0022.95 T C ATOM 3843 O TYR T 103 26.534 10.774 54.200 1.00 23.24 T O ATOM3844 CB TYR T 103 24.222 11.308 51.936 1.00 23.18 T C ATOM 3845 CG TYR T103 23.404 10.588 52.983 1.00 23.57 T C ATOM 3846 CD1 TYR T 103 22.45811.272 53.747 1.00 23.47 T C ATOM 3847 CD2 TYR T 103 23.559 9.220 53.1971.00 22.61 T C ATOM 3848 CE1 TYR T 103 21.684 10.612 54.693 1.00 23.51 TC ATOM 3849 CE2 TYR T 103 22.785 8.548 54.145 1.00 23.64 T C ATOM 3850CZ TYR T 103 21.852 9.251 54.885 1.00 23.20 T C ATOM 3851 OH TYR T 10321.089 8.602 55.824 1.00 24.87 T O ATOM 3852 N LEU T 104 27.256 10.46552.101 1.00 23.67 T N ATOM 3853 CA LEU T 104 28.250 9.468 52.474 1.0022.89 T C ATOM 3854 C LEU T 104 29.579 10.006 53.000 1.00 23.88 T C ATOM3855 O LEU T 104 30.272 9.307 53.743 1.00 23.44 T O ATOM 3856 CB LEU T104 28.546 8.550 51.285 1.00 22.13 T C ATOM 3857 CG LEU T 104 27.4147.715 50.680 1.00 23.01 T C ATOM 3858 CD1 LEU T 104 27.973 6.885 49.5311.00 20.25 T C ATOM 3859 CD2 LEU T 104 26.797 6.808 51.747 1.00 20.91 TC ATOM 3860 N GLU T 105 29.957 11.225 52.627 1.00 23.91 T N ATOM 3861 CAGLU T 105 31.243 11.733 53.092 1.00 25.61 T C ATOM 3862 C GLU T 10531.364 13.110 53.752 1.00 24.53 T C ATOM 3863 O GLU T 105 32.473 13.52954.080 1.00 24.54 T O ATOM 3864 CB GLU T 105 32.281 11.599 51.967 1.0026.37 T C ATOM 3865 CG GLU T 105 31.867 12.121 50.611 1.00 28.41 T CATOM 3866 CD GLU T 105 32.602 11.421 49.471 1.00 27.99 T C ATOM 3867 OE1GLU T 105 33.821 11.326 49.516 1.00 27.95 T O ATOM 3868 OE2 GLU T 10531.950 10.979 48.543 1.00 27.09 T O ATOM 3869 N THR T 106 30.258 13.81353.973 1.00 23.46 T N ATOM 3870 CA THR T 106 30.367 15.112 54.632 1.0022.92 T C ATOM 3871 C THR T 106 30.738 14.856 56.091 1.00 24.04 T C ATOM3872 O THR T 106 30.143 14.002 56.752 1.00 22.58 T O ATOM 3873 CB THR T106 29.052 15.919 54.586 1.00 21.63 T C ATOM 3874 OG1 THR T 106 29.30817.265 55.010 1.00 21.19 T O ATOM 3875 CG2 THR T 106 28.009 15.31255.506 1.00 21.52 T C ATOM 3876 N ASN T 107 31.728 15.587 56.588 1.0022.90 T N ATOM 3877 CA ASN T 107 32.171 15.417 57.965 1.00 24.07 T CATOM 3878 C ASN T 107 31.108 15.795 58.978 1.00 24.33 T C ATOM 3879 OASN T 107 30.380 16.773 58.799 1.00 24.71 T O ATOM 3880 CB ASN T 10733.424 16.252 58.232 1.00 24.30 T C ATOM 3881 CG ASN T 107 34.633 15.72557.507 1.00 25.25 T C ATOM 3882 OD1 ASN T 107 35.037 14.582 57.707 1.0029.41 T O ATOM 3883 ND2 ASN T 107 35.223 16.553 56.657 1.00 28.39 T NATOM 3884 N LEU T 108 31.017 15.006 60.041 1.00 24.30 T N ATOM 3885 CALEU T 108 30.068 15.279 61.110 1.00 24.22 T C ATOM 3886 C LEU T 10830.744 16.309 62.007 1.00 22.82 T C ATOM 3887 O LEU T 108 31.870 16.10562.452 1.00 21.51 T O ATOM 3888 CB LEU T 108 29.772 13.998 61.890 1.0025.35 T C ATOM 3889 CG LEU T 108 29.094 12.904 61.062 1.00 27.74 T CATOM 3890 CD1 LEU T 108 29.156 11.562 61.786 1.00 27.60 T C ATOM 3891CD2 LEU T 108 27.659 13.318 60.786 1.00 28.49 T C ATOM 3892 N GLY T 10930.066 17.425 62.252 1.00 23.68 T N ATOM 3893 CA GLY T 109 30.648 18.46163.084 1.00 22.92 T C ATOM 3894 C GLY T 109 30.829 18.004 64.520 1.0023.12 T C ATOM 3895 O GLY T 109 30.240 17.003 64.927 1.00 21.62 T O ATOM3896 N GLN T 110 31.656 18.718 65.281 1.00 21.54 T N ATOM 3897 CA GLN T110 31.869 18.378 66.683 1.00 21.94 T C ATOM 3898 C GLN T 110 30.52718.570 67.381 1.00 21.65 T C ATOM 3899 O GLN T 110 29.916 19.630 67.2761.00 21.94 T O ATOM 3900 CB GLN T 110 32.919 19.304 67.313 1.00 21.36 TC ATOM 3901 CG GLN T 110 33.166 19.045 68.802 1.00 21.01 T C ATOM 3902CD GLN T 110 34.203 19.979 69.398 1.00 21.94 T C ATOM 3903 OE1 GLN T 11034.139 21.189 69.207 1.00 24.10 T O ATOM 3904 NE2 GLN T 110 35.16219.419 70.132 1.00 21.56 T N ATOM 3905 N PRO T 111 30.045 17.542 68.0941.00 23.09 T N ATOM 3906 CA PRO T 111 28.762 17.651 68.790 1.00 22.88 TC ATOM 3907 C PRO T 111 28.920 18.496 70.043 1.00 24.37 T C ATOM 3908 OPRO T 111 30.032 18.876 70.408 1.00 24.44 T O ATOM 3909 CB PRO T 11128.418 16.198 69.141 1.00 23.56 T C ATOM 3910 CG PRO T 111 29.425 15.35868.352 1.00 23.39 T C ATOM 3911 CD PRO T 111 30.641 16.217 68.322 1.0022.94 T C ATOM 3912 N THR T 112 27.797 18.769 70.697 1.00 25.07 T N ATOM3913 CA THR T 112 27.762 19.552 71.918 1.00 25.43 T C ATOM 3914 C THR T112 26.764 18.915 72.880 1.00 26.70 T C ATOM 3915 O THR T 112 25.61618.681 72.512 1.00 26.69 T O ATOM 3916 CB THR T 112 27.295 21.001 71.6451.00 27.11 T C ATOM 3917 OG1 THR T 112 28.261 21.673 70.830 1.00 29.22 TO ATOM 3918 CG2 THR T 112 27.114 21.765 72.955 1.00 26.39 T C ATOM 3919N ILE T 113 27.202 18.626 74.102 1.00 26.55 T N ATOM 3920 CA ILE T 11326.314 18.057 75.111 1.00 27.02 T C ATOM 3921 C ILE T 113 25.371 19.18175.536 1.00 28.66 T C ATOM 3922 O ILE T 113 25.811 20.228 76.010 1.0029.26 T O ATOM 3923 CB ILE T 113 27.117 17.541 76.337 1.00 26.73 T CATOM 3924 CG1 ILE T 113 27.926 16.305 75.935 1.00 24.38 T C ATOM 3925CG2 ILE T 113 26.179 17.208 77.490 1.00 25.10 T C ATOM 3926 CD1 ILE T113 28.821 15.766 77.021 1.00 27.02 T C ATOM 3927 N GLN T 114 24.07318.967 75.347 1.00 30.54 T N ATOM 3928 CA GLN T 114 23.069 19.967 75.6901.00 31.98 T C ATOM 3929 C GLN T 114 22.772 20.033 77.185 1.00 33.02 T CATOM 3930 O GLN T 114 22.588 21.119 77.739 1.00 33.20 T O ATOM 3931 CBGLN T 114 21.773 19.688 74.926 1.00 32.72 T C ATOM 3932 CG GLN T 11420.714 20.773 75.070 1.00 34.48 T C ATOM 3933 CD GLN T 114 19.499 20.51674.199 1.00 36.97 T C ATOM 3934 OE1 GLN T 114 18.648 19.686 74.523 1.0039.79 T O ATOM 3935 NE2 GLN T 114 19.421 21.218 73.077 1.00 37.84 T NATOM 3936 N SER T 115 22.721 18.873 77.833 1.00 34.02 T N ATOM 3937 CASER T 115 22.442 18.810 79.262 1.00 34.71 T C ATOM 3938 C SER T 11522.528 17.392 79.811 1.00 36.31 T C ATOM 3939 O SER T 115 22.729 16.42979.072 1.00 34.54 T O ATOM 3940 CB SER T 115 21.041 19.350 79.544 1.0034.16 T C ATOM 3941 OG SER T 115 20.056 18.493 78.989 1.00 34.47 T OATOM 3942 N PHE T 116 22.384 17.286 81.126 1.00 39.39 T N ATOM 3943 CAPHE T 116 22.391 16.006 81.814 1.00 43.50 T C ATOM 3944 C PHE T 11621.700 16.155 83.160 1.00 45.33 T C ATOM 3945 O PHE T 116 22.130 16.93084.013 1.00 46.10 T O ATOM 3946 CB PHE T 116 23.816 15.449 81.990 1.0043.81 T C ATOM 3947 CG PHE T 116 24.829 16.456 82.449 1.00 44.31 T CATOM 3948 CD1 PHE T 116 25.669 17.079 81.532 1.00 46.06 T C ATOM 3949CD2 PHE T 116 24.976 16.753 83.797 1.00 45.66 T C ATOM 3950 CE1 PHE T116 26.643 17.977 81.949 1.00 45.84 T C ATOM 3951 CE2 PHE T 116 25.94617.651 84.227 1.00 46.21 T C ATOM 3952 CZ PHE T 116 26.783 18.264 83.2991.00 47.39 T C ATOM 3953 N GLU T 117 20.609 15.416 83.331 1.00 47.44 T NATOM 3954 CA GLU T 117 19.832 15.465 84.561 1.00 50.33 T C ATOM 3955 CGLU T 117 19.909 14.160 85.340 1.00 51.09 T C ATOM 3956 O GLU T 11719.858 13.073 84.765 1.00 50.21 T O ATOM 3957 CB GLU T 117 18.368 15.77084.239 1.00 52.68 T C ATOM 3958 CG GLU T 117 17.499 16.012 85.462 1.0054.67 T C ATOM 3959 CD GLU T 117 16.035 16.159 85.114 1.00 56.19 T CATOM 3960 OE1 GLU T 117 15.263 16.548 85.987 1.00 58.48 T O ATOM 3961OE2 GLU T 117 15.671 15.878 83.971 1.00 57.72 T O ATOM 3962 N GLN T 11820.026 14.278 86.657 1.00 52.53 T N ATOM 3963 CA GLN T 118 20.091 13.11387.524 1.00 53.52 T C ATOM 3964 C GLN T 118 18.790 12.987 88.307 1.0053.74 T C ATOM 3965 O GLN T 118 18.292 13.967 88.863 1.00 52.43 T O ATOM3966 CB GLN T 118 21.268 13.237 88.495 1.00 55.69 T C ATOM 3967 CG GLN T118 21.248 14.505 89.345 1.00 58.28 T C ATOM 3968 CD GLN T 118 22.39814.581 90.341 1.00 59.98 T C ATOM 3969 OE1 GLN T 118 22.559 15.58591.038 1.00 60.49 T O ATOM 3970 NE2 GLN T 118 23.198 13.520 90.417 1.0059.89 T N ATOM 3971 N VAL T 119 18.236 11.780 88.336 1.00 54.32 T N ATOM3972 CA VAL T 119 16.999 11.527 89.064 1.00 55.20 T C ATOM 3973 C VAL T119 17.342 10.874 90.400 1.00 55.28 T C ATOM 3974 O VAL T 119 17.05011.421 91.465 1.00 55.61 T O ATOM 3975 CB VAL T 119 16.056 10.592 88.2701.00 55.27 T C ATOM 3976 CG1 VAL T 119 14.808 10.294 89.089 1.00 55.95 TC ATOM 3977 CG2 VAL T 119 15.675 11.239 86.948 1.00 55.25 T C ATOM 3978N GLY T 120 17.968 9.705 90.330 1.00 54.96 T N ATOM 3979 CA GLY T 12018.357 8.992 91.531 1.00 55.01 T C ATOM 3980 C GLY T 120 19.681 8.29491.305 1.00 55.06 T C ATOM 3981 O GLY T 120 20.739 8.802 91.681 1.0054.95 T O ATOM 3982 N THR T 121 19.622 7.124 90.680 1.00 54.66 T N ATOM3983 CA THR T 121 20.824 6.356 90.388 1.00 54.74 T C ATOM 3984 C THR T121 21.039 6.232 88.876 1.00 53.59 T C ATOM 3985 O THR T 121 21.7065.311 88.406 1.00 53.56 T O ATOM 3986 CB THR T 121 20.743 4.945 91.0101.00 55.32 T C ATOM 3987 OG1 THR T 121 21.985 4.259 90.805 1.00 56.26 TO ATOM 3988 CG2 THR T 121 19.607 4.145 90.379 1.00 55.25 T C ATOM 3989 NLYS T 122 20.474 7.171 88.122 1.00 52.48 T N ATOM 3990 CA LYS T 12220.599 7.178 86.669 1.00 51.79 T C ATOM 3991 C LYS T 122 20.720 8.61186.155 1.00 50.74 T C ATOM 3992 O LYS T 122 20.121 9.532 86.713 1.0050.69 T O ATOM 3993 CB LYS T 122 19.385 6.493 86.038 1.00 52.21 T C ATOM3994 CG LYS T 122 19.206 5.042 86.475 1.00 53.53 T C ATOM 3995 CD LYS T122 17.813 4.797 87.036 1.00 55.85 T C ATOM 3996 CE LYS T 122 17.5085.721 88.216 1.00 57.36 T C ATOM 3997 NZ LYS T 122 16.108 5.599 88.7131.00 55.80 T N ATOM 3998 N VAL T 123 21.498 8.792 85.091 1.00 48.62 T NATOM 3999 CA VAL T 123 21.712 10.111 84.504 1.00 46.58 T C ATOM 4000 CVAL T 123 21.280 10.170 83.040 1.00 44.65 T C ATOM 4001 O VAL T 12321.533 9.248 82.267 1.00 45.12 T O ATOM 4002 CB VAL T 123 23.207 10.51984.597 1.00 46.69 T C ATOM 4003 CG1 VAL T 123 23.439 11.859 83.907 1.0046.11 T C ATOM 4004 CG2 VAL T 123 23.630 10.599 86.055 1.00 46.67 T CATOM 4005 N ASN T 124 20.622 11.261 82.670 1.00 42.65 T N ATOM 4006 CAASN T 124 20.171 11.456 81.301 1.00 41.30 T C ATOM 4007 C ASN T 12421.069 12.470 80.604 1.00 38.83 T C ATOM 4008 O ASN T 124 21.026 13.65580.915 1.00 38.66 T O ATOM 4009 CB ASN T 124 18.725 11.957 81.282 1.0042.92 T C ATOM 4010 CG ASN T 124 18.287 12.420 79.904 1.00 45.20 T CATOM 4011 OD1 ASN T 124 18.444 11.703 78.917 1.00 47.86 T O ATOM 4012ND2 ASN T 124 17.728 13.623 79.833 1.00 46.71 T N ATOM 4013 N VAL T 12521.892 11.999 79.674 1.00 35.58 T N ATOM 4014 CA VAL T 125 22.779 12.89078.934 1.00 34.22 T C ATOM 4015 C VAL T 125 22.150 13.178 77.576 1.0032.94 T C ATOM 4016 O VAL T 125 21.938 12.273 76.776 1.00 32.50 T O ATOM4017 CB VAL T 125 24.180 12.264 78.723 1.00 33.64 T C ATOM 4018 CG1 VALT 125 25.051 13.205 77.897 1.00 33.24 T C ATOM 4019 CG2 VAL T 125 24.84011.994 80.069 1.00 31.46 T C ATOM 4020 N THR T 126 21.835 14.442 77.3321.00 31.93 T N ATOM 4021 CA THR T 126 21.225 14.847 76.078 1.00 31.44 TC ATOM 4022 C THR T 126 22.246 15.541 75.181 1.00 30.53 T C ATOM 4023 OTHR T 126 22.995 16.406 75.631 1.00 30.92 T O ATOM 4024 CB THR T 12620.035 15.801 76.333 1.00 32.80 T C ATOM 4025 OG1 THR T 126 19.04615.126 77.123 1.00 34.45 T O ATOM 4026 CG2 THR T 126 19.404 16.24875.018 1.00 33.11 T C ATOM 4027 N VAL T 127 22.273 15.144 73.915 1.0028.54 T N ATOM 4028 CA VAL T 127 23.181 15.720 72.931 1.00 28.68 T CATOM 4029 C VAL T 127 22.381 16.700 72.074 1.00 29.29 T C ATOM 4030 OVAL T 127 21.293 16.376 71.596 1.00 28.57 T O ATOM 4031 CB VAL T 12723.776 14.631 72.009 1.00 27.25 T C ATOM 4032 CG1 VAL T 127 24.74015.260 71.013 1.00 28.11 T C ATOM 4033 CG2 VAL T 127 24.478 13.56772.837 1.00 26.10 T C ATOM 4034 N GLU T 128 22.923 17.896 71.880 1.0030.12 T N ATOM 4035 CA GLU T 128 22.248 18.920 71.094 1.00 32.79 T CATOM 4036 C GLU T 128 22.060 18.489 69.642 1.00 33.25 T C ATOM 4037 OGLU T 128 23.005 18.051 68.987 1.00 32.52 T O ATOM 4038 CB GLU T 12823.049 20.222 71.146 1.00 35.07 T C ATOM 4039 CG GLU T 128 22.327 21.41970.558 1.00 39.25 T C ATOM 4040 CD GLU T 128 23.162 22.681 70.624 1.0042.60 T C ATOM 4041 OE1 GLU T 128 24.132 22.785 69.872 1.00 42.38 T OATOM 4042 OE2 GLU T 128 22.842 23.549 71.436 1.00 44.49 T O ATOM 4043 NASP T 129 20.834 18.602 69.146 1.00 34.87 T N ATOM 4044 CA ASP T 12920.543 18.234 67.765 1.00 38.67 T C ATOM 4045 C ASP T 129 21.016 19.40466.908 1.00 39.15 T C ATOM 4046 O ASP T 129 20.271 20.355 66.684 1.0040.95 T O ATOM 4047 CB ASP T 129 19.038 18.020 67.571 1.00 41.05 T CATOM 4048 CG ASP T 129 18.721 17.167 66.354 1.00 44.26 T C ATOM 4049 OD1ASP T 129 19.421 17.291 65.355 1.00 45.06 T O ATOM 4050 OD2 ASP T 12917.768 16.387 66.411 1.00 46.55 T O ATOM 4051 N GLU T 130 22.259 19.32866.442 1.00 39.21 T N ATOM 4052 CA GLU T 130 22.859 20.388 65.639 1.0039.23 T C ATOM 4053 C GLU T 130 22.242 20.531 64.257 1.00 37.36 T C ATOM4054 O GLU T 130 21.867 19.548 63.627 1.00 35.82 T O ATOM 4055 CB GLU T130 24.362 20.145 65.485 1.00 43.16 T C ATOM 4056 CG GLU T 130 25.17521.419 65.294 1.00 46.75 T C ATOM 4057 CD GLU T 130 26.607 21.139 64.8911.00 48.44 T C ATOM 4058 OE1 GLU T 130 26.819 20.722 63.766 1.00 52.82 TO ATOM 4059 OE2 GLU T 130 27.496 21.331 65.701 1.00 49.66 T O ATOM 4060N ARG T 131 22.151 21.768 63.785 1.00 36.07 T N ATOM 4061 CA ARG T 13121.590 22.024 62.473 1.00 34.72 T C ATOM 4062 C ARG T 131 22.631 21.83661.377 1.00 32.32 T C ATOM 4063 O ARG T 131 23.838 21.925 61.612 1.0030.97 T O ATOM 4064 CB ARG T 131 21.000 23.436 62.402 1.00 37.34 T CATOM 4065 CG ARG T 131 21.948 24.547 62.807 1.00 41.83 T C ATOM 4066 CDARG T 131 21.330 25.901 62.509 1.00 43.91 T C ATOM 4067 NE ARG T 13122.022 26.999 63.178 1.00 45.56 T N ATOM 4068 CZ ARG T 131 21.691 28.28063.048 1.00 45.22 T C ATOM 4069 NH1 ARG T 131 20.679 28.634 62.265 1.0044.75 T N ATOM 4070 NH2 ARG T 131 22.362 29.208 63.715 1.00 46.22 T NATOM 4071 N THR T 132 22.141 21.556 60.177 1.00 29.36 T N ATOM 4072 CATHR T 132 22.989 21.343 59.013 1.00 25.98 T C ATOM 4073 C THR T 13222.664 22.438 58.008 1.00 26.04 T C ATOM 4074 O THR T 132 21.750 23.23658.220 1.00 25.67 T O ATOM 4075 CB THR T 132 22.689 19.986 58.351 1.0024.12 T C ATOM 4076 OG1 THR T 132 21.425 20.061 57.680 1.00 19.80 T OATOM 4077 CG2 THR T 132 22.621 18.874 59.403 1.00 22.09 T C ATOM 4078 NLEU T 133 23.410 22.471 56.912 1.00 26.23 T N ATOM 4079 CA LEU T 13323.181 23.459 55.867 1.00 28.66 T C ATOM 4080 C LEU T 133 22.060 23.02954.922 1.00 31.07 T C ATOM 4081 O LEU T 133 21.664 23.788 54.038 1.0031.66 T O ATOM 4082 CB LEU T 133 24.466 23.700 55.069 1.00 25.94 T CATOM 4083 CG LEU T 133 25.457 24.719 55.645 1.00 24.82 T C ATOM 4084 CD1LEU T 133 24.818 26.095 55.618 1.00 23.33 T C ATOM 4085 CD2 LEU T 13325.873 24.336 57.068 1.00 23.50 T C ATOM 4086 N VAL T 134 21.553 21.81255.104 1.00 32.72 T N ATOM 4087 CA VAL T 134 20.475 21.309 54.260 1.0035.27 T C ATOM 4088 C VAL T 134 19.203 22.086 54.557 1.00 37.69 T C ATOM4089 O VAL T 134 18.691 22.045 55.671 1.00 37.30 T O ATOM 4090 CB VAL T134 20.207 19.803 54.508 1.00 33.94 T C ATOM 4091 CG1 VAL T 134 19.03819.335 53.652 1.00 31.92 T C ATOM 4092 CG2 VAL T 134 21.453 18.99254.189 1.00 30.88 T C ATOM 4093 N ARG T 135 18.702 22.803 53.558 1.0042.86 T N ATOM 4094 CA ARG T 135 17.485 23.587 53.720 1.00 48.17 T CATOM 4095 C ARG T 135 16.268 22.895 53.123 1.00 51.28 T C ATOM 4096 OARG T 135 16.332 22.333 52.031 1.00 52.30 T O ATOM 4097 CB ARG T 13517.636 24.960 53.063 1.00 48.77 T C ATOM 4098 CG ARG T 135 17.844 26.10754.032 1.00 51.28 T C ATOM 4099 CD ARG T 135 17.150 27.366 53.522 1.0053.42 T C ATOM 4100 NE ARG T 135 17.342 28.513 54.408 1.00 54.39 T NATOM 4101 CZ ARG T 135 18.442 29.260 54.454 1.00 54.74 T C ATOM 4102 NH1ARG T 135 19.473 28.995 53.659 1.00 53.86 T N ATOM 4103 NH2 ARG T 13518.512 30.276 55.303 1.00 55.25 T N ATOM 4104 N ARG T 136 15.161 22.93853.855 1.00 55.32 T N ATOM 4105 CA ARG T 136 13.905 22.355 53.401 1.0059.86 T C ATOM 4106 C ARG T 136 12.764 23.218 53.912 1.00 60.84 T C ATOM4107 O ARG T 136 12.685 23.514 55.105 1.00 60.73 T O ATOM 4108 CB ARG T136 13.740 20.917 53.903 1.00 62.06 T C ATOM 4109 CG ARG T 136 14.70419.926 53.266 1.00 65.96 T C ATOM 4110 CD ARG T 136 14.066 18.552 53.0791.00 68.51 T C ATOM 4111 NE ARG T 136 13.514 18.011 54.320 1.00 71.12 TN ATOM 4112 CZ ARG T 136 13.019 16.784 54.453 1.00 72.57 T C ATOM 4113NH1 ARG T 136 12.999 15.951 53.420 1.00 73.26 T N ATOM 4114 NH2 ARG T136 12.542 16.387 55.625 1.00 73.03 T N ATOM 4115 N ASN T 137 11.88823.623 52.998 1.00 62.35 T N ATOM 4116 CA ASN T 137 10.751 24.473 53.3301.00 63.21 T C ATOM 4117 C ASN T 137 11.254 25.891 53.602 1.00 62.33 T CATOM 4118 O ASN T 137 11.409 26.685 52.674 1.00 63.22 T O ATOM 4119 CBASN T 137 10.001 23.924 54.552 1.00 65.32 T C ATOM 4120 CG ASN T 1379.422 22.542 54.311 1.00 67.61 T C ATOM 4121 OD1 ASN T 137 10.147 21.59654.002 1.00 69.63 T O ATOM 4122 ND2 ASN T 137 8.108 22.419 54.456 1.0069.48 T N ATOM 4123 N ASN T 138 11.518 26.205 54.867 1.00 60.71 T N ATOM4124 CA ASN T 138 12.003 27.531 55.234 1.00 58.80 T C ATOM 4125 C ASN T138 12.940 27.486 56.445 1.00 56.17 T C ATOM 4126 O ASN T 138 13.06128.467 57.179 1.00 56.57 T O ATOM 4127 CB ASN T 138 10.823 28.464 55.5421.00 60.66 T C ATOM 4128 CG ASN T 138 9.842 28.582 54.381 1.00 62.38 T CATOM 4129 OD1 ASN T 138 9.132 27.631 54.049 1.00 62.68 T O ATOM 4130 ND2ASN T 138 9.801 29.756 53.760 1.00 63.11 T N ATOM 4131 N THR T 13913.606 26.352 56.649 1.00 52.17 T N ATOM 4132 CA THR T 139 14.520 26.19757.777 1.00 48.11 T C ATOM 4133 C THR T 139 15.641 25.203 57.483 1.0043.77 T C ATOM 4134 O THR T 139 15.649 24.548 56.442 1.00 43.95 T O ATOM4135 CB THR T 139 13.772 25.709 59.040 1.00 49.28 T C ATOM 4136 OG1 THRT 139 13.085 24.486 58.745 1.00 48.22 T O ATOM 4137 CG2 THR T 139 12.77126.755 59.516 1.00 49.39 T C ATOM 4138 N PHE T 140 16.586 25.102 58.4121.00 39.50 T N ATOM 4139 CA PHE T 140 17.713 24.184 58.284 1.00 34.81 TC ATOM 4140 C PHE T 140 17.369 22.876 58.987 1.00 33.69 T C ATOM 4141 OPHE T 140 16.857 22.884 60.107 1.00 33.95 T O ATOM 4142 CB PHE T 14018.968 24.782 58.924 1.00 31.68 T C ATOM 4143 CG PHE T 140 19.538 25.95658.177 1.00 29.78 T C ATOM 4144 CD1 PHE T 140 20.222 25.772 56.980 1.0028.87 T C ATOM 4145 CD2 PHE T 140 19.404 27.247 58.679 1.00 29.29 T CATOM 4146 CE1 PHE T 140 20.770 26.856 56.293 1.00 27.26 T C ATOM 4147CE2 PHE T 140 19.948 28.341 57.999 1.00 28.58 T C ATOM 4148 CZ PHE T 14020.634 28.142 56.803 1.00 26.93 T C ATOM 4149 N LEU T 141 17.648 21.75858.325 1.00 31.02 T N ATOM 4150 CA LEU T 141 17.374 20.446 58.890 1.0029.31 T C ATOM 4151 C LEU T 141 18.484 20.056 59.849 1.00 28.67 T C ATOM4152 O LEU T 141 19.654 20.369 59.623 1.00 27.90 T O ATOM 4153 CB LEU T141 17.285 19.389 57.788 1.00 28.83 T C ATOM 4154 CG LEU T 141 16.22019.545 56.706 1.00 29.79 T C ATOM 4155 CD1 LEU T 141 16.308 18.35655.761 1.00 27.88 T C ATOM 4156 CD2 LEU T 141 14.836 19.634 57.340 1.0029.65 T C ATOM 4157 N SER T 142 18.116 19.359 60.916 1.00 26.59 T N ATOM4158 CA SER T 142 19.095 18.930 61.900 1.00 25.72 T C ATOM 4159 C SER T142 19.815 17.689 61.389 1.00 25.43 T C ATOM 4160 O SER T 142 19.42217.099 60.380 1.00 24.69 T O ATOM 4161 CB SER T 142 18.405 18.617 63.2251.00 24.53 T C ATOM 4162 OG SER T 142 17.693 17.393 63.142 1.00 27.31 TO ATOM 4163 N LEU T 143 20.866 17.287 62.095 1.00 25.42 T N ATOM 4164 CALEU T 143 21.632 16.117 61.700 1.00 26.13 T C ATOM 4165 C LEU T 14320.765 14.862 61.714 1.00 27.25 T C ATOM 4166 O LEU T 143 20.931 13.97360.875 1.00 27.17 T O ATOM 4167 CB LEU T 143 22.830 15.936 62.630 1.0028.10 T C ATOM 4168 CG LEU T 143 23.975 15.082 62.080 1.00 29.38 T CATOM 4169 CD1 LEU T 143 24.572 15.759 60.854 1.00 30.74 T C ATOM 4170CD2 LEU T 143 25.041 14.903 63.153 1.00 33.30 T C ATOM 4171 N ARG T 14419.837 14.778 62.662 1.00 28.42 T N ATOM 4172 CA ARG T 144 18.973 13.60962.721 1.00 29.34 T C ATOM 4173 C ARG T 144 17.850 13.700 61.687 1.0029.34 T C ATOM 4174 O ARG T 144 17.338 12.676 61.244 1.00 30.63 T O ATOM4175 CB ARG T 144 18.403 13.411 64.127 1.00 28.19 T C ATOM 4176 CG ARG T144 17.727 12.059 64.285 1.00 29.87 T C ATOM 4177 CD ARG T 144 17.59411.638 65.736 1.00 29.47 T C ATOM 4178 NE ARG T 144 18.861 11.246 66.3581.00 29.59 T N ATOM 4179 CZ ARG T 144 19.587 10.183 66.017 1.00 28.70 TC ATOM 4180 NH1 ARG T 144 19.195 9.378 65.039 1.00 28.08 T N ATOM 4181NH2 ARG T 144 20.699 9.904 66.682 1.00 27.54 T N ATOM 4182 N ASP T 14517.469 14.918 61.301 1.00 29.51 T N ATOM 4183 CA ASP T 145 16.438 15.09360.275 1.00 30.78 T C ATOM 4184 C ASP T 145 16.940 14.472 58.970 1.0029.67 T C ATOM 4185 O ASP T 145 16.195 13.793 58.263 1.00 30.38 T O ATOM4186 CB ASP T 145 16.147 16.578 60.007 1.00 31.56 T C ATOM 4187 CG ASP T145 15.239 17.204 61.048 1.00 33.74 T C ATOM 4188 OD1 ASP T 145 14.32716.520 61.530 1.00 37.12 T O ATOM 4189 OD2 ASP T 145 15.430 18.38561.356 1.00 31.92 T O ATOM 4190 N VAL T 146 18.215 14.719 58.670 1.0027.99 T N ATOM 4191 CA VAL T 146 18.871 14.231 57.459 1.00 25.95 T CATOM 4192 C VAL T 146 19.245 12.750 57.474 1.00 26.46 T C ATOM 4193 OVAL T 146 18.922 12.024 56.541 1.00 27.73 T O ATOM 4194 CB VAL T 14620.168 15.048 57.164 1.00 24.95 T C ATOM 4195 CG1 VAL T 146 20.90114.461 55.960 1.00 20.92 T C ATOM 4196 CG2 VAL T 146 19.823 16.51956.916 1.00 20.74 T C ATOM 4197 N PHE T 147 19.929 12.305 58.524 1.0026.36 T N ATOM 4198 CA PHE T 147 20.369 10.912 58.619 1.00 25.98 T CATOM 4199 C PHE T 147 19.379 9.919 59.236 1.00 27.12 T C ATOM 4200 O PHET 147 19.536 8.708 59.084 1.00 25.23 T O ATOM 4201 CB PHE T 147 21.68910.844 59.389 1.00 24.48 T C ATOM 4202 CG PHE T 147 22.844 11.465 58.6621.00 25.86 T C ATOM 4203 CD1 PHE T 147 23.388 10.848 57.546 1.00 25.81 TC ATOM 4204 CD2 PHE T 147 23.377 12.681 59.082 1.00 26.68 T C ATOM 4205CE1 PHE T 147 24.450 11.429 56.852 1.00 27.09 T C ATOM 4206 CE2 PHE T147 24.435 13.267 58.398 1.00 26.05 T C ATOM 4207 CZ PHE T 147 24.97212.639 57.280 1.00 25.43 T C ATOM 4208 N GLY T 148 18.368 10.421 59.9301.00 27.07 T N ATOM 4209 CA GLY T 148 17.406 9.526 60.542 1.00 30.74 T CATOM 4210 C GLY T 148 18.079 8.427 61.347 1.00 31.38 T C ATOM 4211 O GLYT 148 18.894 8.710 62.227 1.00 31.75 T O ATOM 4212 N LYS T 149 17.7577.174 61.033 1.00 31.90 T N ATOM 4213 CA LYS T 149 18.319 6.024 61.7451.00 30.48 T C ATOM 4214 C LYS T 149 19.784 5.707 61.448 1.00 29.20 T CATOM 4215 O LYS T 149 20.391 4.894 62.143 1.00 28.53 T O ATOM 4216 CBLYS T 149 17.480 4.771 61.475 1.00 32.10 T C ATOM 4217 CG LYS T 14917.526 4.284 60.036 1.00 34.68 T C ATOM 4218 CD LYS T 149 16.654 3.04559.849 1.00 38.94 T C ATOM 4219 CE LYS T 149 16.596 2.617 58.390 1.0039.85 T C ATOM 4220 NZ LYS T 149 17.943 2.260 57.865 1.00 42.88 T N ATOM4221 N ASP T 150 20.356 6.318 60.416 1.00 28.28 T N ATOM 4222 CA ASP T150 21.763 6.060 60.103 1.00 27.67 T C ATOM 4223 C ASP T 150 22.6986.678 61.142 1.00 26.20 T C ATOM 4224 O ASP T 150 23.859 6.283 61.2571.00 26.29 T O ATOM 4225 CB ASP T 150 22.137 6.620 58.727 1.00 28.41 T CATOM 4226 CG ASP T 150 21.631 5.765 57.592 1.00 30.84 T C ATOM 4227 OD1ASP T 150 21.557 4.547 57.765 1.00 30.37 T O ATOM 4228 OD2 ASP T 15021.330 6.319 56.530 1.00 31.25 T O ATOM 4229 N LEU T 151 22.186 7.64561.897 1.00 24.20 T N ATOM 4230 CA LEU T 151 22.978 8.342 62.901 1.0024.32 T C ATOM 4231 C LEU T 151 22.800 7.847 64.333 1.00 23.19 T C ATOM4232 O LEU T 151 21.681 7.654 64.805 1.00 23.35 T O ATOM 4233 CB LEU T151 22.651 9.839 62.858 1.00 23.48 T C ATOM 4234 CG LEU T 151 23.29910.741 63.916 1.00 24.55 T C ATOM 4235 CD1 LEU T 151 24.791 10.86363.649 1.00 21.55 T C ATOM 4236 CD2 LEU T 151 22.638 12.117 63.885 1.0024.04 T C ATOM 4237 N ILE T 152 23.917 7.639 65.020 1.00 23.69 T N ATOM4238 CA ILE T 152 23.882 7.235 66.419 1.00 23.13 T C ATOM 4239 C ILE T152 24.886 8.111 67.154 1.00 23.28 T C ATOM 4240 O ILE T 152 25.7368.752 66.537 1.00 24.54 T O ATOM 4241 CB ILE T 152 24.287 5.747 66.6431.00 22.81 T C ATOM 4242 CG1 ILE T 152 25.799 5.584 66.493 1.00 22.58 TC ATOM 4243 CG2 ILE T 152 23.534 4.839 65.672 1.00 23.41 T C ATOM 4244CD1 ILE T 152 26.322 4.228 66.945 1.00 22.76 T C ATOM 4245 N TYR T 15324.779 8.150 68.472 1.00 23.49 T N ATOM 4246 CA TYR T 153 25.711 8.92069.271 1.00 24.51 T C ATOM 4247 C TYR T 153 26.359 7.984 70.274 1.0024.18 T C ATOM 4248 O TYR T 153 25.715 7.078 70.802 1.00 24.71 T O ATOM4249 CB TYR T 153 24.995 10.067 69.984 1.00 23.68 T C ATOM 4250 CG TYR T153 24.745 11.256 69.081 1.00 23.64 T C ATOM 4251 CD1 TYR T 153 25.80512.036 68.623 1.00 23.71 T C ATOM 4252 CD2 TYR T 153 23.454 11.59768.677 1.00 22.84 T C ATOM 4253 CE1 TYR T 153 25.590 13.130 67.786 1.0021.55 T C ATOM 4254 CE2 TYR T 153 23.226 12.690 67.839 1.00 22.98 T CATOM 4255 CZ TYR T 153 24.301 13.450 67.399 1.00 22.00 T C ATOM 4256 OHTYR T 153 24.092 14.527 66.575 1.00 21.50 T O ATOM 4257 N THR T 15427.647 8.193 70.506 1.00 23.44 T N ATOM 4258 CA THR T 154 28.403 7.38171.438 1.00 23.84 T C ATOM 4259 C THR T 154 28.830 8.250 72.615 1.0025.48 T C ATOM 4260 O THR T 154 29.260 9.387 72.431 1.00 25.59 T O ATOM4261 CB THR T 154 29.640 6.783 70.741 1.00 24.28 T C ATOM 4262 OG1 THR T154 29.212 5.846 69.742 1.00 24.66 T O ATOM 4263 CG2 THR T 154 30.5406.081 71.740 1.00 27.90 T C ATOM 4264 N LEU T 155 28.685 7.715 73.8221.00 26.46 T N ATOM 4265 CA LEU T 155 29.056 8.428 75.036 1.00 29.00 T CATOM 4266 C LEU T 155 30.286 7.788 75.670 1.00 31.35 T C ATOM 4267 O LEUT 155 30.356 6.570 75.831 1.00 33.70 T O ATOM 4268 CB LEU T 155 27.8948.416 76.039 1.00 26.23 T C ATOM 4269 CG LEU T 155 28.112 9.127 77.3811.00 26.86 T C ATOM 4270 CD1 LEU T 155 28.263 10.620 77.155 1.00 25.42 TC ATOM 4271 CD2 LEU T 155 26.941 8.851 78.307 1.00 24.97 T C ATOM 4272 NTYR T 156 31.254 8.625 76.014 1.00 33.72 T N ATOM 4273 CA TYR T 15632.494 8.198 76.649 1.00 36.80 T C ATOM 4274 C TYR T 156 32.466 8.87078.016 1.00 37.49 T C ATOM 4275 O TYR T 156 32.747 10.061 78.125 1.0037.28 T O ATOM 4276 CB TYR T 156 33.690 8.703 75.835 1.00 39.78 T C ATOM4277 CG TYR T 156 35.056 8.392 76.413 1.00 44.27 T C ATOM 4278 CD1 TYR T156 35.633 7.130 76.262 1.00 45.90 T C ATOM 4279 CD2 TYR T 156 35.7879.374 77.085 1.00 46.33 T C ATOM 4280 CE1 TYR T 156 36.908 6.856 76.7621.00 46.82 T C ATOM 4281 CE2 TYR T 156 37.060 9.110 77.590 1.00 46.50 TC ATOM 4282 CZ TYR T 156 37.614 7.851 77.424 1.00 47.92 T C ATOM 4283 OHTYR T 156 38.875 7.593 77.914 1.00 48.85 T O ATOM 4284 N TYR T 15732.098 8.113 79.047 1.00 38.10 T N ATOM 4285 CA TYR T 157 32.017 8.65080.404 1.00 39.51 T C ATOM 4286 C TYR T 157 32.911 7.927 81.407 1.0041.43 T C ATOM 4287 O TYR T 157 33.153 6.729 81.286 1.00 41.55 T O ATOM4288 CB TYR T 157 30.566 8.627 80.905 1.00 37.07 T C ATOM 4289 CG TYR T157 29.924 7.255 81.019 1.00 36.59 T C ATOM 4290 CD1 TYR T 157 29.5786.520 79.884 1.00 36.61 T C ATOM 4291 CD2 TYR T 157 29.622 6.712 82.2691.00 36.44 T C ATOM 4292 CE1 TYR T 157 28.942 5.282 79.990 1.00 36.96 TC ATOM 4293 CE2 TYR T 157 28.989 5.478 82.388 1.00 36.19 T C ATOM 4294CZ TYR T 157 28.649 4.768 81.247 1.00 37.43 T C ATOM 4295 OH TYR T 15728.011 3.554 81.362 1.00 35.29 T O ATOM 4296 N TRP T 158 33.393 8.66682.402 1.00 44.59 T N ATOM 4297 CA TRP T 158 34.266 8.101 83.423 1.0048.36 T C ATOM 4298 C TRP T 158 33.941 8.612 84.822 1.00 50.71 T C ATOM4299 O TRP T 158 33.389 9.700 84.989 1.00 50.01 T O ATOM 4300 CB TRP T158 35.727 8.414 83.092 1.00 48.77 T C ATOM 4301 CG TRP T 158 36.0719.873 83.156 1.00 50.02 T C ATOM 4302 CD1 TRP T 158 36.242 10.631 84.2811.00 50.16 T C ATOM 4303 CD2 TRP T 158 36.291 10.752 82.045 1.00 50.25 TC ATOM 4304 NE1 TRP T 158 36.557 11.924 83.940 1.00 50.45 T N ATOM 4305CE2 TRP T 158 36.595 12.027 82.574 1.00 49.97 T C ATOM 4306 CE3 TRP T158 36.262 10.585 80.653 1.00 50.09 T C ATOM 4307 CZ2 TRP T 158 36.86913.131 81.760 1.00 49.43 T C ATOM 4308 CZ3 TRP T 158 36.534 11.68579.843 1.00 50.00 T C ATOM 4309 CH2 TRP T 158 36.834 12.941 80.402 1.0050.53 T C ATOM 4310 N LYS T 159 34.295 7.815 85.826 1.00 54.36 T N ATOM4311 CA LYS T 159 34.053 8.167 87.220 1.00 57.78 T C ATOM 4312 C LYS T159 35.218 9.024 87.735 1.00 58.65 T C ATOM 4313 O LYS T 159 35.37110.173 87.325 1.00 60.01 T O ATOM 4314 CB LYS T 159 33.911 6.887 88.0531.00 59.26 T C ATOM 4315 CG LYS T 159 33.266 7.081 89.416 1.00 61.42 T CATOM 4316 CD LYS T 159 33.503 5.877 90.322 1.00 63.98 T C ATOM 4317 CELYS T 159 32.979 4.584 89.712 1.00 65.42 T C ATOM 4318 NZ LYS T 15931.501 4.599 89.542 1.00 67.11 T N ATOM 4319 N SER T 160 36.035 8.46088.622 1.00 60.77 T N ATOM 4320 CA SER T 160 37.188 9.152 89.198 1.0062.01 T C ATOM 4321 C SER T 160 37.933 8.228 90.157 1.00 62.68 T C ATOM4322 O SER T 160 37.520 8.043 91.303 1.00 63.75 T O ATOM 4323 CB SER T160 36.751 10.413 89.952 1.00 62.64 T C ATOM 4324 OG SER T 160 36.34811.441 89.063 1.00 63.25 T O ATOM 4325 N GLY T 164 39.552 4.169 84.3891.00 46.65 T N ATOM 4326 CA GLY T 164 38.188 3.681 84.302 1.00 46.62 T CATOM 4327 C GLY T 164 37.414 4.314 83.161 1.00 45.68 T C ATOM 4328 O GLYT 164 36.884 5.415 83.296 1.00 45.48 T O ATOM 4329 N LYS T 165 37.3473.611 82.036 1.00 45.62 T N ATOM 4330 CA LYS T 165 36.635 4.100 80.8591.00 44.77 T C ATOM 4331 C LYS T 165 35.296 3.385 80.697 1.00 42.99 T CATOM 4332 O LYS T 165 35.198 2.178 80.921 1.00 43.15 T O ATOM 4333 CBLYS T 165 37.480 3.885 79.593 1.00 47.71 T C ATOM 4334 CG LYS T 16538.658 4.851 79.404 1.00 51.07 T C ATOM 4335 CD LYS T 165 39.777 4.65280.424 1.00 53.07 T C ATOM 4336 CE LYS T 165 40.370 3.252 80.348 1.0055.53 T C ATOM 4337 NZ LYS T 165 40.940 2.954 79.005 1.00 58.19 T N ATOM4338 N LYS T 166 34.269 4.135 80.309 1.00 40.32 T N ATOM 4339 CA LYS T166 32.937 3.573 80.103 1.00 38.29 T C ATOM 4340 C LYS T 166 32.3254.137 78.818 1.00 36.09 T C ATOM 4341 O LYS T 166 32.609 5.268 78.4271.00 32.41 T O ATOM 4342 CB LYS T 166 32.032 3.892 81.297 1.00 40.50 T CATOM 4343 CG LYS T 166 32.510 3.306 82.617 1.00 43.96 T C ATOM 4344 CDLYS T 166 31.622 3.752 83.767 1.00 45.60 T C ATOM 4345 CE LYS T 16632.151 3.265 85.107 1.00 47.87 T C ATOM 4346 NZ LYS T 166 31.334 3.79186.239 1.00 49.02 T N ATOM 4347 N THR T 167 31.475 3.347 78.172 1.0033.24 T N ATOM 4348 CA THR T 167 30.851 3.771 76.926 1.00 32.13 T C ATOM4349 C THR T 167 29.386 3.355 76.799 1.00 30.44 T C ATOM 4350 O THR T167 28.969 2.318 77.316 1.00 29.24 T O ATOM 4351 CB THR T 167 31.6233.205 75.719 1.00 33.05 T C ATOM 4352 OG1 THR T 167 31.000 3.632 74.5021.00 34.90 T O ATOM 4353 CG2 THR T 167 31.633 1.686 75.767 1.00 34.83 TC ATOM 4354 N ALA T 168 28.616 4.184 76.102 1.00 27.66 T N ATOM 4355 CAALA T 168 27.201 3.934 75.866 1.00 27.24 T C ATOM 4356 C ALA T 16826.887 4.359 74.434 1.00 26.54 T C ATOM 4357 O ALA T 168 27.614 5.15973.853 1.00 26.79 T O ATOM 4358 CB ALA T 168 26.356 4.738 76.847 1.0025.11 T C ATOM 4359 N LYS T 169 25.815 3.818 73.864 1.00 25.71 T N ATOM4360 CA LYS T 169 25.421 4.174 72.503 1.00 24.30 T C ATOM 4361 C LYS T169 23.912 4.341 72.416 1.00 23.34 T C ATOM 4362 O LYS T 169 23.1653.613 73.056 1.00 25.30 T O ATOM 4363 CB LYS T 169 25.898 3.108 71.5191.00 25.23 T C ATOM 4364 CG LYS T 169 27.401 2.925 71.531 1.00 24.44 T CATOM 4365 CD LYS T 169 27.864 1.937 70.489 1.00 25.08 T C ATOM 4366 CELYS T 169 29.368 1.780 70.552 1.00 22.30 T C ATOM 4367 NZ LYS T 16929.879 1.009 69.398 1.00 25.32 T N ATOM 4368 N THR T 170 23.467 5.30971.625 1.00 24.63 T N ATOM 4369 CA THR T 170 22.040 5.574 71.475 1.0024.26 T C ATOM 4370 C THR T 170 21.680 5.871 70.023 1.00 26.19 T C ATOM4371 O THR T 170 22.491 6.408 69.269 1.00 26.16 T O ATOM 4372 CB THR T170 21.607 6.783 72.335 1.00 22.44 T C ATOM 4373 OG1 THR T 170 20.2027.008 72.178 1.00 21.98 T O ATOM 4374 CG2 THR T 170 22.361 8.040 71.9071.00 20.38 T C ATOM 4375 N ASN T 171 20.463 5.518 69.631 1.00 27.31 T NATOM 4376 CA ASN T 171 20.018 5.777 68.272 1.00 29.89 T C ATOM 4377 CASN T 171 19.207 7.071 68.202 1.00 28.86 T C ATOM 4378 O ASN T 17118.659 7.416 67.158 1.00 30.77 T O ATOM 4379 CB ASN T 171 19.201 4.59667.744 1.00 34.19 T C ATOM 4380 CG ASN T 171 17.917 4.401 68.497 1.0038.11 T C ATOM 4381 OD1 ASN T 171 17.919 4.219 69.714 1.00 43.07 T OATOM 4382 ND2 ASN T 171 16.803 4.433 67.778 1.00 42.28 T N ATOM 4383 NTHR T 172 19.129 7.781 69.324 1.00 27.79 T N ATOM 4384 CA THR T 17218.432 9.063 69.385 1.00 27.05 T C ATOM 4385 C THR T 172 19.487 10.07269.863 1.00 26.35 T C ATOM 4386 O THR T 172 20.678 9.898 69.593 1.0024.98 T O ATOM 4387 CB THR T 172 17.242 9.030 70.381 1.00 26.35 T C ATOM4388 OG1 THR T 172 17.732 8.790 71.704 1.00 29.03 T O ATOM 4389 CG2 THRT 172 16.258 7.930 70.009 1.00 26.97 T C ATOM 4390 N ASN T 173 19.06511.119 70.559 1.00 24.76 T N ATOM 4391 CA ASN T 173 20.008 12.112 71.0611.00 26.67 T C ATOM 4392 C ASN T 173 20.147 12.074 72.578 1.00 26.96 T CATOM 4393 O ASN T 173 20.741 12.974 73.167 1.00 26.63 T O ATOM 4394 CBASN T 173 19.583 13.517 70.632 1.00 27.09 T C ATOM 4395 CG ASN T 17319.974 13.829 69.206 1.00 27.88 T C ATOM 4396 OD1 ASN T 173 19.68213.064 68.291 1.00 28.96 T O ATOM 4397 ND2 ASN T 173 20.642 14.96069.009 1.00 29.78 T N ATOM 4398 N GLU T 174 19.617 11.028 73.206 1.0026.96 T N ATOM 4399 CA GLU T 174 19.680 10.906 74.659 1.00 28.12 T CATOM 4400 C GLU T 174 20.340 9.619 75.143 1.00 26.22 T C ATOM 4401 O GLUT 174 20.215 8.569 74.523 1.00 26.38 T O ATOM 4402 CB GLU T 174 18.26811.012 75.241 1.00 32.01 T C ATOM 4403 CG GLU T 174 17.604 12.365 74.9961.00 39.60 T C ATOM 4404 CD GLU T 174 16.095 12.313 75.150 1.00 45.20 TC ATOM 4405 OE1 GLU T 174 15.439 11.627 74.350 1.00 47.98 T O ATOM 4406OE2 GLU T 174 15.575 12.951 76.068 1.00 49.78 T O ATOM 4407 N PHE T 17521.047 9.722 76.262 1.00 26.73 T N ATOM 4408 CA PHE T 175 21.730 8.59176.877 1.00 26.52 T C ATOM 4409 C PHE T 175 21.161 8.402 78.280 1.0029.29 T C ATOM 4410 O PHE T 175 21.052 9.367 79.037 1.00 29.51 T O ATOM4411 CB PHE T 175 23.228 8.873 77.012 1.00 23.85 T C ATOM 4412 CG PHE T175 23.968 8.919 75.710 1.00 23.33 T C ATOM 4413 CD1 PHE T 175 24.3157.743 75.051 1.00 22.59 T C ATOM 4414 CD2 PHE T 175 24.345 10.139 75.1541.00 21.95 T C ATOM 4415 CE1 PHE T 175 25.034 7.780 73.851 1.00 24.26 TC ATOM 4416 CE2 PHE T 175 25.063 10.189 73.956 1.00 23.03 T C ATOM 4417CZ PHE T 175 25.408 9.006 73.304 1.00 22.27 T C ATOM 4418 N LEU T 17620.791 7.171 78.622 1.00 31.93 T N ATOM 4419 CA LEU T 176 20.276 6.87379.959 1.00 34.35 T C ATOM 4420 C LEU T 176 21.250 5.879 80.574 1.0035.33 T C ATOM 4421 O LEU T 176 21.255 4.705 80.211 1.00 36.35 T O ATOM4422 CB LEU T 176 18.876 6.254 79.890 1.00 34.93 T C ATOM 4423 CG LEU T176 18.220 5.937 81.243 1.00 36.34 T C ATOM 4424 CD1 LEU T 176 18.0267.218 82.039 1.00 36.74 T C ATOM 4425 CD2 LEU T 176 16.876 5.250 81.0221.00 37.90 T C ATOM 4426 N ILE T 177 22.083 6.355 81.494 1.00 36.14 T NATOM 4427 CA ILE T 177 23.080 5.500 82.125 1.00 38.18 T C ATOM 4428 CILE T 177 22.968 5.430 83.643 1.00 39.89 T C ATOM 4429 O ILE T 17722.350 6.284 84.274 1.00 38.85 T O ATOM 4430 CB ILE T 177 24.510 5.97481.795 1.00 38.42 T C ATOM 4431 CG1 ILE T 177 24.750 7.358 82.407 1.0038.45 T C ATOM 4432 CG2 ILE T 177 24.712 6.009 80.288 1.00 38.52 T CATOM 4433 CD1 ILE T 177 26.208 7.791 82.420 1.00 39.58 T C ATOM 4434 NASP T 178 23.589 4.403 84.215 1.00 42.03 T N ATOM 4435 CA ASP T 17823.602 4.192 85.657 1.00 45.50 T C ATOM 4436 C ASP T 178 24.802 4.91486.259 1.00 47.95 T C ATOM 4437 O ASP T 178 25.866 4.984 85.645 1.0048.69 T O ATOM 4438 CB ASP T 178 23.704 2.699 85.969 1.00 45.09 T C ATOM4439 CG ASP T 178 22.462 1.935 85.572 1.00 45.52 T C ATOM 4440 OD1 ASP T178 22.561 0.737 85.367 1.00 46.53 T O ATOM 4441 OD2 ASP T 178 21.4022.543 85.480 1.00 47.77 T O ATOM 4442 N VAL T 179 24.630 5.447 87.4631.00 51.00 T N ATOM 4443 CA VAL T 179 25.709 6.158 88.138 1.00 54.37 T CATOM 4444 C VAL T 179 25.697 5.894 89.638 1.00 57.41 T C ATOM 4445 O VALT 179 24.634 5.808 90.257 1.00 58.33 T O ATOM 4446 CB VAL T 179 25.6107.684 87.912 1.00 53.68 T C ATOM 4447 CG1 VAL T 179 25.755 8.002 86.4341.00 54.55 T C ATOM 4448 CG2 VAL T 179 24.285 8.206 88.445 1.00 53.15 TC ATOM 4449 N ASP T 180 26.884 5.760 90.218 1.00 60.20 T N ATOM 4450 CAASP T 180 27.008 5.526 91.649 1.00 63.22 T C ATOM 4451 C ASP T 18026.787 6.854 92.363 1.00 64.55 T C ATOM 4452 O ASP T 180 27.554 7.80092.178 1.00 64.55 T O ATOM 4453 CB ASP T 180 28.398 4.974 91.981 1.0065.14 T C ATOM 4454 CG ASP T 180 28.659 3.620 91.339 1.00 67.56 T C ATOM4455 OD1 ASP T 180 28.706 3.545 90.113 1.00 69.02 T O ATOM 4456 OD2 ASPT 180 28.812 2.641 92.072 1.00 69.35 T O ATOM 4457 N LYS T 181 25.7306.924 93.169 1.00 66.14 T N ATOM 4458 CA LYS T 181 25.400 8.145 93.9001.00 66.70 T C ATOM 4459 C LYS T 181 26.589 8.693 94.679 1.00 66.19 T CATOM 4460 O LYS T 181 27.464 7.941 95.110 1.00 66.44 T O ATOM 4461 CBLYS T 181 24.230 7.895 94.858 1.00 68.20 T C ATOM 4462 CG LYS T 18122.910 7.573 94.166 1.00 70.66 T C ATOM 4463 CD LYS T 181 21.747 7.53495.154 1.00 71.98 T C ATOM 4464 CE LYS T 181 21.915 6.434 96.194 1.0073.05 T C ATOM 4465 NZ LYS T 181 21.906 5.071 95.589 1.00 74.30 T N ATOM4466 N GLY T 182 26.613 10.011 94.851 1.00 65.88 T N ATOM 4467 CA GLY T182 27.698 10.647 95.578 1.00 65.07 T C ATOM 4468 C GLY T 182 29.03010.580 94.856 1.00 64.52 T C ATOM 4469 O GLY T 182 30.085 10.552 95.4881.00 64.76 T O ATOM 4470 N GLU T 183 28.985 10.558 93.528 1.00 63.96 T NATOM 4471 CA GLU T 183 30.197 10.496 92.722 1.00 63.00 T C ATOM 4472 CGLU T 183 30.012 11.349 91.471 1.00 60.60 T C ATOM 4473 O GLU T 18328.948 11.336 90.854 1.00 60.74 T O ATOM 4474 CB GLU T 183 30.493 9.04792.333 1.00 65.51 T C ATOM 4475 CG GLU T 183 31.877 8.829 91.749 1.0069.10 T C ATOM 4476 CD GLU T 183 32.986 9.080 92.755 1.00 70.99 T C ATOM4477 OE1 GLU T 183 33.103 10.209 93.234 1.00 72.19 T O ATOM 4478 OE2 GLUT 183 33.730 8.143 93.056 1.00 71.72 T O ATOM 4479 N ASN T 184 31.05212.089 91.100 1.00 57.69 T N ATOM 4480 CA ASN T 184 30.987 12.959 89.9331.00 54.65 T C ATOM 4481 C ASN T 184 31.475 12.282 88.654 1.00 51.10 T CATOM 4482 O ASN T 184 32.494 11.589 88.647 1.00 49.50 T O ATOM 4483 CBASN T 184 31.797 14.236 90.185 1.00 57.28 T C ATOM 4484 CG ASN T 18431.324 14.996 91.415 1.00 59.82 T C ATOM 4485 OD1 ASN T 184 31.44814.517 92.545 1.00 62.30 T O ATOM 4486 ND2 ASN T 184 30.775 16.18791.200 1.00 60.42 T N ATOM 4487 N TYR T 185 30.733 12.492 87.572 1.0046.87 T N ATOM 4488 CA TYR T 185 31.072 11.919 86.276 1.00 43.13 T CATOM 4489 C TYR T 185 31.282 13.009 85.232 1.00 40.25 T C ATOM 4490 OTYR T 185 30.614 14.042 85.257 1.00 38.63 T O ATOM 4491 CB TYR T 18529.955 10.999 85.772 1.00 42.93 T C ATOM 4492 CG TYR T 185 29.806 9.67986.491 1.00 43.09 T C ATOM 4493 CD1 TYR T 185 29.313 9.618 87.794 1.0043.56 T C ATOM 4494 CD2 TYR T 185 30.126 8.483 85.852 1.00 42.77 T CATOM 4495 CE1 TYR T 185 29.137 8.400 88.441 1.00 44.38 T C ATOM 4496 CE2TYR T 185 29.955 7.260 86.489 1.00 44.41 T C ATOM 4497 CZ TYR T 18529.459 7.225 87.784 1.00 44.61 T C ATOM 4498 OH TYR T 185 29.273 6.01688.413 1.00 46.20 T O ATOM 4499 N CYS T 186 32.215 12.773 84.318 1.0037.22 T N ATOM 4500 CA CYS T 186 32.469 13.711 83.233 1.00 35.28 T CATOM 4501 C CYS T 186 32.033 12.986 81.964 1.00 33.69 T C ATOM 4502 OCYS T 186 32.113 11.757 81.884 1.00 33.01 T O ATOM 4503 CB CYS T 18633.948 14.084 83.145 1.00 34.62 T C ATOM 4504 SG CYS T 186 34.609 15.08884.517 1.00 35.26 T S ATOM 4505 N PHE T 187 31.579 13.745 80.974 1.0031.82 T N ATOM 4506 CA PHE T 187 31.085 13.164 79.737 1.00 29.80 T CATOM 4507 C PHE T 187 31.657 13.778 78.465 1.00 28.26 T C ATOM 4508 OPHE T 187 32.121 14.918 78.451 1.00 25.87 T O ATOM 4509 CB PHE T 18729.559 13.280 79.711 1.00 31.70 T C ATOM 4510 CG PHE T 187 28.892 12.75080.950 1.00 32.92 T C ATOM 4511 CD1 PHE T 187 28.783 11.381 81.167 1.0032.88 T C ATOM 4512 CD2 PHE T 187 28.401 13.623 81.919 1.00 34.37 T CATOM 4513 CE1 PHE T 187 28.196 10.887 82.330 1.00 32.44 T C ATOM 4514CE2 PHE T 187 27.812 13.137 83.088 1.00 33.58 T C ATOM 4515 CZ PHE T 18727.711 11.767 83.292 1.00 33.15 T C ATOM 4516 N SER T 188 31.612 12.99277.397 1.00 27.99 T N ATOM 4517 CA SER T 188 32.079 13.406 76.083 1.0026.65 T C ATOM 4518 C SER T 188 31.324 12.557 75.071 1.00 26.06 T C ATOM4519 O SER T 188 31.268 11.335 75.203 1.00 25.10 T O ATOM 4520 CB SER T188 33.580 13.165 75.941 1.00 27.85 T C ATOM 4521 OG SER T 188 34.03413.597 74.670 1.00 28.63 T O ATOM 4522 N VAL T 189 30.737 13.200 74.0681.00 25.94 T N ATOM 4523 CA VAL T 189 29.977 12.476 73.056 1.00 25.53 TC ATOM 4524 C VAL T 189 30.585 12.579 71.667 1.00 26.44 T C ATOM 4525 OVAL T 189 31.397 13.462 71.381 1.00 27.25 T O ATOM 4526 CB VAL T 18928.510 12.967 72.986 1.00 26.62 T C ATOM 4527 CG1 VAL T 189 27.85012.822 74.353 1.00 23.61 T C ATOM 4528 CG2 VAL T 189 28.459 14.41272.503 1.00 25.43 T C ATOM 4529 N GLN T 190 30.160 11.677 70.794 1.0026.03 T N ATOM 4530 CA GLN T 190 30.670 11.627 69.438 1.00 25.75 T CATOM 4531 C GLN T 190 29.562 11.173 68.495 1.00 24.90 T C ATOM 4532 OGLN T 190 28.825 10.238 68.803 1.00 24.21 T O ATOM 4533 CB GLN T 19031.845 10.651 69.415 1.00 27.57 T C ATOM 4534 CG GLN T 190 32.563 10.46668.103 1.00 29.40 T C ATOM 4535 CD GLN T 190 33.803 9.605 68.276 1.0031.44 T C ATOM 4536 OE1 GLN T 190 33.738 8.525 68.864 1.00 32.92 T OATOM 4537 NE2 GLN T 190 34.937 10.079 67.770 1.00 29.76 T N ATOM 4538 NALA T 191 29.428 11.854 67.361 1.00 23.85 T N ATOM 4539 CA ALA T 19128.415 11.496 66.374 1.00 22.47 T C ATOM 4540 C ALA T 191 29.016 10.40165.504 1.00 22.81 T C ATOM 4541 O ALA T 191 30.212 10.424 65.214 1.0022.19 T O ATOM 4542 CB ALA T 191 28.051 12.702 65.529 1.00 20.37 T CATOM 4543 N VAL T 192 28.195 9.438 65.099 1.00 22.78 T N ATOM 4544 CAVAL T 192 28.684 8.332 64.286 1.00 23.06 T C ATOM 4545 C VAL T 19227.636 7.854 63.285 1.00 25.12 T C ATOM 4546 O VAL T 192 26.435 7.91163.549 1.00 25.90 T O ATOM 4547 CB VAL T 192 29.080 7.124 65.182 1.0024.31 T C ATOM 4548 CG1 VAL T 192 29.694 6.023 64.347 1.00 23.66 T CATOM 4549 CG2 VAL T 192 30.051 7.564 66.272 1.00 23.45 T C ATOM 4550 NILE T 193 28.102 7.409 62.125 1.00 25.32 T N ATOM 4551 CA ILE T 19327.233 6.856 61.098 1.00 27.61 T C ATOM 4552 C ILE T 193 27.881 5.51960.772 1.00 29.11 T C ATOM 4553 O ILE T 193 28.734 5.429 59.887 1.0031.58 T O ATOM 4554 CB ILE T 193 27.188 7.746 59.845 1.00 28.18 T C ATOM4555 CG1 ILE T 193 26.516 9.078 60.190 1.00 27.35 T C ATOM 4556 CG2 ILET 193 26.420 7.039 58.734 1.00 26.33 T C ATOM 4557 CD1 ILE T 193 26.51110.072 59.058 1.00 31.00 T C ATOM 4558 N PRO T 194 27.496 4.462 61.5061.00 29.13 T N ATOM 4559 CA PRO T 194 28.006 3.091 61.360 1.00 30.19 T CATOM 4560 C PRO T 194 28.153 2.557 59.940 1.00 29.68 T C ATOM 4561 O PROT 194 29.168 1.954 59.605 1.00 30.22 T O ATOM 4562 CB PRO T 194 27.0202.268 62.187 1.00 29.86 T C ATOM 4563 CG PRO T 194 26.631 3.224 63.2731.00 30.63 T C ATOM 4564 CD PRO T 194 26.402 4.501 62.493 1.00 28.23 T CATOM 4565 N SER T 195 27.142 2.773 59.109 1.00 31.11 T N ATOM 4566 CASER T 195 27.172 2.294 57.732 1.00 33.61 T C ATOM 4567 C SER T 19528.304 2.882 56.894 1.00 36.37 T C ATOM 4568 O SER T 195 28.653 2.33155.848 1.00 37.68 T O ATOM 4569 CB SER T 195 25.841 2.594 57.049 1.0033.34 T C ATOM 4570 OG SER T 195 25.592 3.987 57.025 1.00 33.89 T O ATOM4571 N ARG T 196 28.876 3.994 57.350 1.00 37.43 T N ATOM 4572 CA ARG T196 29.956 4.654 56.626 1.00 38.17 T C ATOM 4573 C ARG T 196 31.2793.915 56.617 1.00 40.14 T C ATOM 4574 O ARG T 196 31.567 3.104 57.4971.00 39.73 T O ATOM 4575 CB ARG T 196 30.201 6.055 57.181 1.00 36.13 T CATOM 4576 CG ARG T 196 29.241 7.107 56.686 1.00 34.25 T C ATOM 4577 CDARG T 196 29.764 8.479 57.042 1.00 33.30 T C ATOM 4578 NE ARG T 19628.936 9.540 56.486 1.00 32.53 T N ATOM 4579 CZ ARG T 196 29.210 10.83556.592 1.00 33.06 T C ATOM 4580 NH1 ARG T 196 30.299 11.234 57.238 1.0030.86 T N ATOM 4581 NH2 ARG T 196 28.397 11.730 56.048 1.00 29.51 T NATOM 4582 N THR T 197 32.082 4.227 55.604 1.00 42.50 T N ATOM 4583 CATHR T 197 33.405 3.645 55.435 1.00 43.94 T C ATOM 4584 C THR T 19734.437 4.714 55.802 1.00 43.45 T C ATOM 4585 O THR T 197 35.368 4.45856.567 1.00 43.73 T O ATOM 4586 CB THR T 197 33.623 3.181 53.976 1.0045.61 T C ATOM 4587 OG1 THR T 197 33.452 4.291 53.086 1.00 48.03 T OATOM 4588 CG2 THR T 197 32.618 2.094 53.608 1.00 46.03 T C ATOM 4589 NVAL T 198 34.254 5.917 55.263 1.00 42.98 T N ATOM 4590 CA VAL T 19835.149 7.039 55.546 1.00 41.57 T C ATOM 4591 C VAL T 198 34.383 8.06256.371 1.00 38.54 T C ATOM 4592 O VAL T 198 33.159 8.109 56.308 1.0038.93 T O ATOM 4593 CB VAL T 198 35.641 7.720 54.250 1.00 42.24 T C ATOM4594 CG1 VAL T 198 36.388 6.713 53.390 1.00 43.81 T C ATOM 4595 CG2 VALT 198 34.461 8.318 53.490 1.00 41.73 T C ATOM 4596 N ASN T 199 35.1048.882 57.133 1.00 36.53 T N ATOM 4597 CA ASN T 199 34.483 9.898 57.9851.00 34.68 T C ATOM 4598 C ASN T 199 33.289 9.315 58.741 1.00 32.52 T CATOM 4599 O ASN T 199 32.201 9.884 58.732 1.00 31.11 T O ATOM 4600 CBASN T 199 34.016 11.092 57.147 1.00 36.34 T C ATOM 4601 CG ASN T 19935.137 11.723 56.352 1.00 38.20 T C ATOM 4602 OD1 ASN T 199 36.22711.962 56.872 1.00 39.82 T O ATOM 4603 ND2 ASN T 199 34.871 12.01255.083 1.00 38.88 T N ATOM 4604 N ARG T 200 33.497 8.183 59.404 1.0032.29 T N ATOM 4605 CA ARG T 200 32.422 7.528 60.137 1.00 32.10 T C ATOM4606 C ARG T 200 32.098 8.205 61.459 1.00 29.78 T C ATOM 4607 O ARG T200 30.988 8.077 61.968 1.00 29.26 T O ATOM 4608 CB ARG T 200 32.7696.053 60.390 1.00 34.20 T C ATOM 4609 CG ARG T 200 33.974 5.832 61.2941.00 40.10 T C ATOM 4610 CD ARG T 200 34.403 4.361 61.385 1.00 44.11 T CATOM 4611 NE ARG T 200 33.484 3.524 62.159 1.00 46.39 T N ATOM 4612 CZARG T 200 32.419 2.896 61.665 1.00 46.92 T C ATOM 4613 NH1 ARG T 20032.113 2.992 60.378 1.00 46.68 T N ATOM 4614 NH2 ARG T 200 31.656 2.16162.465 1.00 47.08 T N ATOM 4615 N LYS T 201 33.053 8.942 62.008 1.0028.96 T N ATOM 4616 CA LYS T 201 32.831 9.589 63.292 1.00 28.86 T C ATOM4617 C LYS T 201 33.277 11.042 63.325 1.00 26.57 T C ATOM 4618 O LYS T201 34.194 11.441 62.611 1.00 26.41 T O ATOM 4619 CB LYS T 201 33.5768.814 64.384 1.00 30.67 T C ATOM 4620 CG LYS T 201 33.328 7.319 64.3581.00 33.65 T C ATOM 4621 CD LYS T 201 34.438 6.565 65.065 1.00 38.71 T CATOM 4622 CE LYS T 201 34.446 6.850 66.550 1.00 42.37 T C ATOM 4623 NZLYS T 201 33.187 6.371 67.184 1.00 45.63 T N ATOM 4624 N SER T 20232.614 11.830 64.161 1.00 25.68 T N ATOM 4625 CA SER T 202 32.967 13.23364.326 1.00 26.09 T C ATOM 4626 C SER T 202 34.038 13.257 65.415 1.0025.74 T C ATOM 4627 O SER T 202 34.424 12.212 65.929 1.00 25.97 T O ATOM4628 CB SER T 202 31.754 14.033 64.803 1.00 25.44 T C ATOM 4629 OG SER T202 31.439 13.699 66.145 1.00 24.76 T O ATOM 4630 N THR T 203 34.52314.441 65.764 1.00 25.64 T N ATOM 4631 CA THR T 203 35.507 14.545 66.8291.00 26.70 T C ATOM 4632 C THR T 203 34.734 14.575 68.150 1.00 26.56 T CATOM 4633 O THR T 203 33.542 14.890 68.170 1.00 26.32 T O ATOM 4634 CBTHR T 203 36.333 15.839 66.709 1.00 27.27 T C ATOM 4635 OG1 THR T 20335.447 16.964 66.678 1.00 29.25 T O ATOM 4636 CG2 THR T 203 37.17815.821 65.441 1.00 26.74 T C ATOM 4637 N ASP T 204 35.407 14.244 69.2471.00 26.24 T N ATOM 4638 CA ASP T 204 34.775 14.245 70.561 1.00 25.07 TC ATOM 4639 C ASP T 204 34.287 15.648 70.904 1.00 23.20 T C ATOM 4640 OASP T 204 34.926 16.638 70.557 1.00 22.85 T O ATOM 4641 CB ASP T 20435.774 13.781 71.629 1.00 26.47 T C ATOM 4642 CG ASP T 204 36.322 12.38471.360 1.00 28.96 T C ATOM 4643 OD1 ASP T 204 35.559 11.414 71.438 1.0028.17 T O ATOM 4644 OD2 ASP T 204 37.515 12.269 71.071 1.00 31.64 T OATOM 4645 N SER T 205 33.147 15.728 71.580 1.00 22.21 T N ATOM 4646 CASER T 205 32.580 17.009 71.994 1.00 21.13 T C ATOM 4647 C SER T 20533.383 17.532 73.179 1.00 20.53 T C ATOM 4648 O SER T 205 34.233 16.82873.720 1.00 21.01 T O ATOM 4649 CB SER T 205 31.136 16.818 72.458 1.0024.15 T C ATOM 4650 OG SER T 205 31.104 16.109 73.694 1.00 22.18 T OATOM 4651 N PRO T 206 33.141 18.786 73.583 1.00 20.24 T N ATOM 4652 CAPRO T 206 33.893 19.294 74.733 1.00 21.58 T C ATOM 4653 C PRO T 20633.465 18.464 75.947 1.00 23.90 T C ATOM 4654 O PRO T 206 32.334 17.97175.998 1.00 23.99 T O ATOM 4655 CB PRO T 206 33.426 20.740 74.840 1.0019.27 T C ATOM 4656 CG PRO T 206 33.146 21.107 73.403 1.00 20.23 T CATOM 4657 CD PRO T 206 32.434 19.875 72.884 1.00 18.56 T C ATOM 4658 NVAL T 207 34.360 18.302 76.912 1.00 24.52 T N ATOM 4659 CA VAL T 20734.052 17.528 78.109 1.00 26.63 T C ATOM 4660 C VAL T 207 33.169 18.31979.072 1.00 28.46 T C ATOM 4661 O VAL T 207 33.402 19.499 79.320 1.0029.61 T O ATOM 4662 CB VAL T 207 35.348 17.108 78.851 1.00 25.30 T CATOM 4663 CG1 VAL T 207 35.004 16.306 80.105 1.00 25.46 T C ATOM 4664CG2 VAL T 207 36.235 16.283 77.930 1.00 23.54 T C ATOM 4665 N GLU T 20832.144 17.660 79.598 1.00 31.26 T N ATOM 4666 CA GLU T 208 31.231 18.26980.556 1.00 32.65 T C ATOM 4667 C GLU T 208 31.174 17.371 81.785 1.0034.52 T C ATOM 4668 O GLU T 208 31.032 16.161 81.662 1.00 33.84 T O ATOM4669 CB GLU T 208 29.832 18.407 79.953 1.00 33.49 T C ATOM 4670 CG GLU T208 29.728 19.482 78.893 1.00 37.75 T C ATOM 4671 CD GLU T 208 30.12820.844 79.422 1.00 40.28 T C ATOM 4672 OE1 GLU T 208 29.501 21.30980.373 1.00 42.72 T O ATOM 4673 OE2 GLU T 208 31.067 21.435 78.887 1.0042.16 T O ATOM 4674 N CYS T 209 31.296 17.957 82.970 1.00 36.17 T N ATOM4675 CA CYS T 209 31.252 17.170 84.196 1.00 38.20 T C ATOM 4676 C CYS T209 30.084 17.610 85.068 1.00 39.82 T C ATOM 4677 O CYS T 209 29.73418.790 85.110 1.00 39.53 T O ATOM 4678 CB CYS T 209 32.555 17.323 84.9841.00 37.29 T C ATOM 4679 SG CYS T 209 34.098 17.006 84.069 1.00 36.18 TS ATOM 4680 N MET T 210 29.481 16.656 85.767 1.00 42.37 T N ATOM 4681 CAMET T 210 28.354 16.964 86.635 1.00 44.92 T C ATOM 4682 C MET T 21028.859 17.451 87.987 1.00 46.67 T C ATOM 4683 O MET T 210 28.359 18.48088.460 1.00 48.11 T O ATOM 4684 CB MET T 210 27.463 15.730 86.805 1.0046.14 T C ATOM 4685 CG MET T 210 28.119 14.558 87.511 1.00 48.38 T CATOM 4686 SD MET T 210 27.134 13.050 87.366 1.00 51.31 T S ATOM 4687 CEMET T 210 25.678 13.526 88.260 1.00 50.81 T C ATOM 4688 OT MET T 21029.743 16.798 88.541 1.00 47.67 T O ATOM 4689 CA CA C 1 8.112 6.4153.761 1.00 33.86 C C ATOM 4690 CA CA C 2 36.518 26.475 68.287 1.00 30.83C C ATOM 4691 CA CA C 3 48.458 24.377 90.635 1.00 32.15 C C ATOM 4692 CACA C 4 44.635 23.829 91.244 1.00 29.14 C C ATOM 4693 CA CA C 5 43.91627.507 90.375 1.00 26.38 C C ATOM 4694 CA CA C 6 41.663 30.293 91.1191.00 31.82 C C ATOM 4695 CA CA C 7 29.812 29.126 89.307 1.00 52.40 C CATOM 4696 CA CA C 8 37.684 33.223 91.461 1.00 43.18 C C ATOM 4697 CA CAC 9 50.866 20.912 89.468 1.00 40.17 C C ATOM 4698 C11 267 I 1 35.8737.021 10.051 1.00 13.34 I C ATOM 4699 O2 267 I 1 35.030 7.274 10.9061.00 12.12 I O ATOM 4700 N4 267 I 1 35.755 7.412 8.778 1.00 14.34 I NATOM 4701 C10 267 I 1 34.583 8.190 8.382 1.00 15.61 I C ATOM 4702 C13267 I 1 34.631 8.529 6.895 1.00 13.61 I C ATOM 4703 C14 267 I 1 35.8459.376 6.522 1.00 13.67 I C ATOM 4704 C9 267 I 1 33.296 7.419 8.715 1.0014.50 I C ATOM 4705 O1 267 I 1 33.219 6.200 8.578 1.00 14.69 I O ATOM4706 N3 267 I 1 32.293 8.206 9.171 1.00 12.44 I N ATOM 4707 C8 267 I 131.028 7.571 9.430 1.00 10.00 I C ATOM 4708 C6 267 I 1 31.561 6.34411.579 1.00 10.55 I C ATOM 4709 C7 267 I 1 31.365 6.163 12.955 1.0012.08 I C ATOM 4710 C2 267 I 1 30.416 6.941 13.646 1.00 12.47 I C ATOM4711 C3 267 I 1 29.621 7.867 12.916 1.00 12.14 I C ATOM 4712 C4 267 I 129.820 8.053 11.556 1.00 10.96 I C ATOM 4713 C5 267 I 1 30.798 7.30610.882 1.00 12.08 I C ATOM 4714 C1 267 I 1 30.241 6.805 15.109 1.0012.72 I C ATOM 4715 N1 267 I 1 30.857 5.861 15.820 1.00 11.13 I N ATOM4716 C15 267 I 1 35.718 9.758 5.051 1.00 12.95 I C ATOM 4717 O5 267 I 135.473 8.916 4.192 1.00 17.02 I O ATOM 4718 N6 267 I 1 35.851 11.0644.801 1.00 14.07 I N ATOM 4719 C16 267 I 1 38.333 7.104 10.843 1.0014.85 I C ATOM 4720 N5 267 I 1 36.894 5.189 11.391 1.00 13.27 I N ATOM4721 C12 267 I 1 37.171 6.192 10.381 1.00 15.61 I C ATOM 4722 S1 267 I 136.148 3.708 10.947 1.00 18.24 I S ATOM 4723 O4 267 I 1 36.273 2.91912.112 1.00 17.08 I O ATOM 4724 O3 267 I 1 36.874 3.315 9.787 1.00 17.15I O ATOM 4725 C25 267 I 1 34.411 3.917 10.599 1.00 17.32 I C ATOM 4726C26 267 I 1 33.721 2.520 10.336 1.00 16.35 I C ATOM 4727 N2 267 I 129.433 7.615 15.770 1.00 11.70 I N ATOM 4728 O6 267 I 1 32.719 2.22810.988 0.00 16.69 I O ATOM 4729 O7 267 I 1 34.205 1.773 9.486 0.00 16.69I O ATOM 4730 C21 267 I 1 41.910 4.359 13.982 0.00 15.00 I C ATOM 4731C22 267 I 1 42.331 4.560 12.625 0.00 14.96 I C ATOM 4732 C23 267 I 141.530 5.218 11.673 0.00 14.93 I C ATOM 4733 C18 267 I 1 40.239 5.71812.078 0.00 14.96 I C ATOM 4734 C19 267 I 1 39.817 5.521 13.406 0.0014.96 I C ATOM 4735 C20 267 I 1 40.627 4.846 14.378 0.00 14.99 I C ATOM4736 N7 267 I 1 41.683 5.545 10.332 0.00 14.91 I N ATOM 4737 C24 267 I 140.585 6.212 9.888 0.00 14.90 I C ATOM 4738 C17 267 I 1 39.655 6.35910.924 0.00 15.02 I C ATOM 4739 OH2 WAT W 1 9.820 12.056 12.743 1.0014.47 W O ATOM 4740 OH2 WAT W 2 21.093 10.398 10.275 1.00 7.31 W O ATOM4741 OH2 WAT W 3 32.300 19.309 24.267 1.00 9.92 W O ATOM 4742 OH2 WAT W4 24.662 17.645 24.602 1.00 12.63 W O ATOM 4743 OH2 WAT W 5 10.321 9.42613.052 1.00 13.81 W O ATOM 4744 OH2 WAT W 6 12.733 19.635 −6.440 1.007.53 W O ATOM 4745 OH2 WAT W 7 33.048 14.954 0.011 1.00 12.00 W O ATOM4746 OH2 WAT W 8 27.807 23.167 18.401 1.00 6.67 W O ATOM 4747 OH2 WAT W9 29.296 10.590 15.340 1.00 10.47 W O ATOM 4748 OH2 WAT W 10 6.54311.732 8.949 1.00 8.19 W O ATOM 4749 OH2 WAT W 11 34.705 16.831 33.2971.00 18.07 W O ATOM 4750 OH2 WAT W 12 27.522 23.545 21.120 1.00 12.95 WO ATOM 4751 OH2 WAT W 13 41.017 11.884 9.347 1.00 16.81 W O ATOM 4752OH2 WAT W 14 29.276 13.613 29.743 1.00 19.27 W O ATOM 4753 OH2 WAT W 1540.567 16.246 35.000 1.00 18.02 W O ATOM 4754 OH2 WAT W 16 25.516 15.16423.686 1.00 10.81 W O ATOM 4755 OH2 WAT W 17 41.029 15.604 9.020 1.0016.62 W O ATOM 4756 OH2 WAT W 18 8.271 20.932 21.125 1.00 20.96 W O ATOM4757 OH2 WAT W 19 34.181 16.292 63.608 1.00 25.92 W O ATOM 4758 OH2 WATW 20 34.774 18.566 11.988 1.00 9.54 W O ATOM 4759 OH2 WAT W 21 14.23227.939 10.813 1.00 20.22 W O ATOM 4760 OH2 WAT W 22 25.655 24.820 17.2991.00 8.83 W O ATOM 4761 OH2 WAT W 23 33.138 16.360 29.823 1.00 14.28 W OATOM 4762 OH2 WAT W 24 7.284 23.996 14.905 1.00 15.88 W O ATOM 4763 OH2WAT W 25 22.950 17.820 10.222 1.00 11.07 W O ATOM 4764 OH2 WAT W 266.303 9.578 6.184 1.00 13.56 W O ATOM 4765 OH2 WAT W 27 20.934 2.17772.570 1.00 20.66 W O ATOM 4766 OH2 WAT W 28 5.602 17.093 14.953 1.0013.98 W O ATOM 4767 OH2 WAT W 29 25.530 19.981 23.409 1.00 11.61 W OATOM 4768 OH2 WAT W 30 36.724 8.439 21.083 1.00 16.21 W O ATOM 4769 OH2WAT W 31 5.701 26.405 4.405 1.00 23.01 W O ATOM 4770 OH2 WAT W 32 6.19519.147 −1.275 1.00 25.93 W O ATOM 4771 OH2 WAT W 33 27.238 18.873 27.7071.00 12.95 W O ATOM 4772 OH2 WAT W 34 10.019 19.300 22.404 1.00 20.89 WO ATOM 4773 OH2 WAT W 35 18.660 17.642 24.646 1.00 12.31 W O ATOM 4774OH2 WAT W 36 27.000 8.766 −7.917 1.00 12.95 W O ATOM 4775 OH2 WAT W 3720.499 17.083 29.622 1.00 11.97 W O ATOM 4776 OH2 WAT W 38 37.642 19.58420.497 1.00 7.27 W O ATOM 4777 OH2 WAT W 39 28.905 6.346 21.635 1.0015.10 W O ATOM 4778 OH2 WAT W 40 19.368 3.656 12.781 1.00 8.09 W O ATOM4779 OH2 WAT W 41 29.481 7.328 6.028 1.00 18.76 W O ATOM 4780 OH2 WAT W42 31.853 30.028 11.019 1.00 11.55 W O ATOM 4781 OH2 WAT W 43 30.8155.845 28.771 1.00 18.94 W O ATOM 4782 OH2 WAT W 44 7.816 13.593 10.5961.00 12.04 W O ATOM 4783 OH2 WAT W 45 20.264 8.396 8.487 1.00 14.53 W OATOM 4784 OH2 WAT W 46 12.987 12.795 6.319 1.00 13.34 W O ATOM 4785 OH2WAT W 47 23.619 18.649 37.291 1.00 20.21 W O ATOM 4786 OH2 WAT W 4818.254 6.979 24.266 1.00 20.22 W O ATOM 4787 OH2 WAT W 49 25.729 5.52154.904 1.00 29.74 W O ATOM 4788 OH2 WAT W 50 33.846 31.445 49.694 1.0024.01 W O ATOM 4789 OH2 WAT W 51 1.203 22.687 6.517 1.00 15.75 W O ATOM4790 OH2 WAT W 52 18.931 1.545 17.773 1.00 11.88 W O ATOM 4791 OH2 WAT W53 39.260 17.313 6.209 1.00 11.31 W O ATOM 4792 OH2 WAT W 54 11.85829.857 13.454 1.00 17.79 W O ATOM 4793 OH2 WAT W 55 39.076 22.410 −1.4851.00 9.18 W O ATOM 4794 OH2 WAT W 56 26.485 33.714 15.886 1.00 19.67 W OATOM 4795 OH2 WAT W 57 37.050 20.790 0.260 1.00 15.14 W O ATOM 4796 OH2WAT W 58 27.797 26.672 32.268 1.00 28.03 W O ATOM 4797 OH2 WAT W 5918.324 13.670 16.592 1.00 14.91 W O ATOM 4798 OH2 WAT W 60 17.408 28.12411.960 1.00 22.12 W O ATOM 4799 OH2 WAT W 61 30.927 20.411 26.562 1.0011.62 W O ATOM 4800 OH2 WAT W 62 9.546 29.554 23.251 1.00 25.92 W O ATOM4801 OH2 WAT W 63 19.679 15.880 80.100 1.00 32.98 W O ATOM 4802 OH2 WATW 64 32.325 25.087 22.495 1.00 35.63 W O ATOM 4803 OH2 WAT W 65 30.27624.296 21.082 1.00 13.13 W O ATOM 4804 OH2 WAT W 66 13.503 −0.011 12.1781.00 16.78 W O ATOM 4805 OH2 WAT W 67 32.301 3.759 18.886 1.00 15.31 W OATOM 4806 OH2 WAT W 68 17.841 15.087 24.535 1.00 17.04 W O ATOM 4807 OH2WAT W 69 32.212 −1.864 17.231 1.00 33.57 W O ATOM 4808 OH2 WAT W 7031.942 25.422 24.949 1.00 14.32 W O ATOM 4809 OH2 WAT W 71 41.741 24.67635.656 1.00 25.77 W O ATOM 4810 OH2 WAT W 72 7.065 7.005 6.381 1.0022.12 W O ATOM 4811 OH2 WAT W 73 30.082 19.209 75.060 1.00 21.78 W OATOM 4812 OH2 WAT W 74 4.031 12.254 −0.177 1.00 19.44 W O ATOM 4813 OH2WAT W 75 35.845 17.333 53.696 1.00 21.03 W O ATOM 4814 OH2 WAT W 7636.526 20.255 76.854 1.00 17.50 W O ATOM 4815 OH2 WAT W 77 31.251 2.37923.047 1.00 17.45 W O ATOM 4816 OH2 WAT W 78 21.143 15.514 65.628 1.0035.20 W O ATOM 4817 OH2 WAT W 79 25.623 18.283 68.925 1.00 23.69 W OATOM 4818 OH2 WAT W 80 31.465 30.948 −2.078 1.00 41.37 W O ATOM 4819 OH2WAT W 81 24.891 29.425 38.535 1.00 32.19 W O ATOM 4820 OH2 WAT W 8226.966 27.373 47.300 1.00 31.18 W O ATOM 4821 OH2 WAT W 83 29.620 34.079−0.291 1.00 38.61 W O ATOM 4822 OH2 WAT W 84 33.991 16.748 −1.768 1.0021.41 W O ATOM 4823 OH2 WAT W 85 36.100 19.081 −1.640 1.00 18.06 W OATOM 4824 OH2 WAT W 86 37.135 37.881 40.383 1.00 20.11 W O ATOM 4825 OH2WAT W 87 11.337 15.166 8.469 1.00 15.10 W O ATOM 4826 OH2 WAT W 8838.668 19.971 26.489 1.00 15.24 W O ATOM 4827 OH2 WAT W 89 34.405 15.81412.156 1.00 10.82 W O ATOM 4828 OH2 WAT W 90 27.246 34.729 18.461 1.0022.71 W O ATOM 4829 OH2 WAT W 91 27.552 8.778 20.143 1.00 13.91 W O ATOM4830 OH2 WAT W 92 18.593 17.220 27.671 1.00 20.14 W O ATOM 4831 OH2 WATW 93 36.799 17.534 73.777 1.00 30.67 W O ATOM 4832 OH2 WAT W 94 9.79029.242 2.101 1.00 22.36 W O ATOM 4833 OH2 WAT W 95 24.239 29.551 51.1841.00 26.73 W O ATOM 4834 OH2 WAT W 96 29.035 29.710 45.452 1.00 17.18 WO ATOM 4835 OH2 WAT W 97 34.661 16.311 23.110 1.00 15.24 W O ATOM 4836OH2 WAT W 98 21.314 17.064 −7.614 1.00 27.82 W O ATOM 4837 OH2 WAT W 9930.880 19.181 28.970 1.00 18.73 W O ATOM 4838 OH2 WAT W 100 28.85017.366 29.169 1.00 18.53 W O ATOM 4839 OH2 WAT W 101 42.030 21.77713.248 1.00 26.15 W O ATOM 4840 OH2 WAT W 102 3.956 12.762 −2.958 1.0027.96 W O ATOM 4841 OH2 WAT W 103 16.051 15.146 16.848 1.00 14.41 W OATOM 4842 OH2 WAT W 104 27.365 17.435 64.773 1.00 38.96 W O ATOM 4843OH2 WAT W 105 17.747 1.507 5.871 1.00 23.60 W O ATOM 4844 OH2 WAT W 10637.627 37.114 42.976 1.00 24.96 W O ATOM 4845 OH2 WAT W 107 24.719 4.19659.681 1.00 32.55 W O ATOM 4846 OH2 WAT W 108 17.686 33.626 13.933 1.0020.39 W O ATOM 4847 OH2 WAT W 109 −0.184 23.823 13.296 1.00 46.49 W OATOM 4848 OH2 WAT W 110 15.373 35.019 25.333 1.00 21.46 W O ATOM 4849OH2 WAT W 111 30.768 14.093 34.177 1.00 33.90 W O ATOM 4850 OH2 WAT W112 25.218 27.843 34.700 1.00 33.99 W O ATOM 4851 OH2 WAT W 113 7.40326.902 1.736 1.00 32.04 W O ATOM 4852 OH2 WAT W 114 20.038 32.869 15.2721.00 23.28 W O ATOM 4853 OH2 WAT W 115 15.360 28.092 24.066 1.00 16.94 WO ATOM 4854 OH2 WAT W 116 19.926 37.657 60.577 1.00 40.46 W O ATOM 4855OH2 WAT W 117 32.502 22.719 25.889 1.00 19.53 W O ATOM 4856 OH2 WAT W118 30.616 31.722 4.387 1.00 18.60 W O ATOM 4857 OH2 WAT W 119 26.4798.176 55.645 1.00 36.63 W O ATOM 4858 OH2 WAT W 120 22.372 22.465 40.9191.00 40.52 W O ATOM 4859 OH2 WAT W 121 39.623 15.685 32.220 1.00 28.34 WO ATOM 4860 OH2 WAT W 122 48.066 29.461 95.001 1.00 27.75 W O ATOM 4861OH2 WAT W 123 31.897 32.419 0.487 1.00 30.32 W O ATOM 4862 OH2 WAT W 12420.734 −1.804 18.413 1.00 26.72 W O ATOM 4863 OH2 WAT W 125 31.094 6.56153.456 1.00 25.11 W O ATOM 4864 OH2 WAT W 126 45.312 37.218 40.612 1.0033.55 W O ATOM 4865 OH2 WAT W 127 1.538 17.016 8.474 1.00 19.86 W O ATOM4866 OH2 WAT W 128 29.731 9.406 −1.174 1.00 20.25 W O ATOM 4867 OH2 WATW 129 27.305 38.491 25.414 1.00 28.22 W O ATOM 4868 OH2 WAT W 130 28.07729.238 30.743 1.00 23.73 W O ATOM 4869 OH2 WAT W 131 26.574 28.14051.775 1.00 15.37 W O ATOM 4870 OH2 WAT W 132 19.946 5.062 76.332 1.0036.71 W O ATOM 4871 OH2 WAT W 133 10.627 12.756 10.004 1.00 22.21 W OATOM 4872 OH2 WAT W 134 11.190 −1.258 13.067 1.00 23.85 W O ATOM 4873OH2 WAT W 135 3.651 9.620 16.508 1.00 29.13 W O ATOM 4874 OH2 WAT W 13624.584 34.295 21.191 1.00 23.76 W O ATOM 4875 OH2 WAT W 137 24.30130.242 41.148 1.00 33.00 W O ATOM 4876 OH2 WAT W 138 19.879 15.50231.848 1.00 24.77 W O ATOM 4877 OH2 WAT W 139 31.486 28.385 56.405 1.0020.53 W O ATOM 4878 OH2 WAT W 140 15.743 41.487 27.914 1.00 25.39 W OATOM 4879 OH2 WAT W 141 35.109 22.703 77.680 1.00 41.76 W O ATOM 4880OH2 WAT W 142 22.799 24.131 34.328 1.00 24.16 W O ATOM 4881 OH2 WAT W143 19.856 25.294 47.782 1.00 36.17 W O ATOM 4882 OH2 WAT W 144 7.01928.800 5.810 1.00 26.61 W O ATOM 4883 OH2 WAT W 145 35.707 19.657 90.0221.00 34.12 W O ATOM 4884 OH2 WAT W 146 29.118 8.498 28.737 1.00 16.55 WO ATOM 4885 OH2 WAT W 147 25.461 2.178 29.528 1.00 31.87 W O ATOM 4886OH2 WAT W 148 29.591 2.587 66.923 1.00 38.76 W O ATOM 4887 OH2 WAT W 14938.299 31.491 93.878 1.00 37.57 W O ATOM 4888 OH2 WAT W 150 16.33823.326 29.568 1.00 28.12 W O ATOM 4889 OH2 WAT W 151 50.138 29.04196.866 1.00 27.78 W O ATOM 4890 OH2 WAT W 152 22.910 21.458 38.404 1.0025.84 W O ATOM 4891 OH2 WAT W 153 21.563 31.334 13.807 1.00 35.91 W OATOM 4892 OH2 WAT W 154 47.345 32.238 87.047 1.00 33.44 W O ATOM 4893OH2 WAT W 155 33.641 15.072 −3.898 1.00 34.95 W O ATOM 4894 OH2 WAT W156 21.869 28.002 43.965 1.00 32.96 W O ATOM 4895 OH2 WAT W 157 31.60814.352 30.918 1.00 27.70 W O ATOM 4896 OH2 WAT W 158 22.471 6.040 5.3251.00 25.62 W O ATOM 4897 OH2 WAT W 159 8.576 2.761 0.289 1.00 33.92 W OATOM 4898 OH2 WAT W 160 40.895 14.749 12.622 1.00 23.15 W O ATOM 4899OH2 WAT W 161 29.005 28.427 68.038 1.00 30.48 W O ATOM 4900 OH2 WAT W162 22.507 4.454 76.352 1.00 33.53 W O ATOM 4901 OH2 WAT W 163 44.10637.763 35.688 1.00 48.32 W O ATOM 4902 OH2 WAT W 164 26.450 3.355 5.7681.00 28.13 W O ATOM 4903 OH2 WAT W 165 4.723 30.331 5.955 1.00 44.11 W OATOM 4904 OH2 WAT W 166 35.185 27.903 −4.961 1.00 27.15 W O ATOM 4905OH2 WAT W 167 18.473 10.311 −5.754 1.00 31.75 W O ATOM 4906 OH2 WAT W168 31.008 4.482 21.032 1.00 44.53 W O ATOM 4907 OH2 WAT W 169 38.89415.944 48.372 1.00 38.35 W O ATOM 4908 OH2 WAT W 170 34.331 25.69720.938 1.00 21.61 W O ATOM 4909 OH2 WAT W 171 49.199 26.268 86.643 1.0030.58 W O ATOM 4910 OH2 WAT W 172 5.127 9.693 −0.969 1.00 34.66 W O ATOM4911 OH2 WAT W 173 −0.373 13.989 8.086 1.00 34.97 W O ATOM 4912 OH2 WATW 174 16.470 −0.001 3.800 1.00 32.29 W O ATOM 4913 OH2 WAT W 175 18.07431.513 1.418 1.00 34.23 W O ATOM 4914 OH2 WAT W 176 38.094 40.562 31.9501.00 29.70 W O ATOM 4915 OH2 WAT W 177 40.881 31.784 48.268 1.00 38.43 WO ATOM 4916 OH2 WAT W 178 33.053 31.307 3.076 1.00 21.18 W O ATOM 4917OH2 WAT W 179 5.567 14.818 −1.815 1.00 30.86 W O ATOM 4918 OH2 WAT W 18031.429 9.957 46.073 1.00 34.20 W O ATOM 4919 OH2 WAT W 181 11.917 28.3338.565 1.00 16.99 W O ATOM 4920 OH2 WAT W 182 36.688 10.228 42.234 1.0032.93 W O ATOM 4921 OH2 WAT W 183 3.251 31.546 9.757 1.00 29.65 W O ATOM4922 OH2 WAT W 184 18.321 2.574 −0.484 1.00 32.80 W O ATOM 4923 OH2 WATW 185 5.637 5.762 14.955 1.00 32.54 W O ATOM 4924 OH2 WAT W 186 15.67314.210 25.757 1.00 34.67 W O ATOM 4925 OH2 WAT W 187 40.626 21.78427.626 1.00 32.36 W O ATOM 4926 OH2 WAT W 188 42.987 22.261 89.602 1.0027.87 W O ATOM 4927 OH2 WAT W 189 14.638 39.203 19.516 1.00 32.86 W OATOM 4928 OH2 WAT W 190 11.036 30.934 11.072 1.00 31.17 W O ATOM 4929OH2 WAT W 191 33.710 31.642 9.747 1.00 31.14 W O ATOM 4930 OH2 WAT W 19220.870 6.918 26.506 1.00 33.93 W O ATOM 4931 OH2 WAT W 193 28.954 1.02074.566 1.00 34.78 W O ATOM 4932 OH2 WAT W 194 37.700 14.002 57.999 1.0052.48 W O ATOM 4933 OH2 WAT W 195 2.310 11.077 13.236 1.00 36.20 W OATOM 4934 OH2 WAT W 196 29.084 −0.199 11.021 1.00 39.14 W O ATOM 4935OH2 WAT W 197 41.032 19.200 6.700 1.00 29.69 W O ATOM 4936 OH2 WAT W 19812.343 28.516 23.498 1.00 25.52 W O ATOM 4937 OH2 WAT W 199 28.73531.233 43.028 1.00 25.67 W O ATOM 4938 OH2 WAT W 200 44.326 3.129 25.8671.00 53.38 W O ATOM 4939 OH2 WAT W 201 28.603 7.431 −2.611 1.00 30.58 WO ATOM 4940 OH2 WAT W 202 33.156 26.217 56.692 1.00 26.48 W O ATOM 4941OH2 WAT W 203 36.278 15.450 −4.311 1.00 26.09 W O ATOM 4942 OH2 WAT W204 38.154 8.018 19.062 1.00 37.43 W O ATOM 4943 OH2 WAT W 205 9.83728.610 10.272 1.00 31.67 W O ATOM 4944 OH2 WAT W 206 14.373 16.40326.718 1.00 36.07 W O ATOM 4945 OH2 WAT W 207 37.593 16.593 70.391 1.0029.23 W O ATOM 4946 OH2 WAT W 208 0.132 11.716 9.251 1.00 33.00 W O ATOM4947 OH2 WAT W 209 25.144 28.339 31.889 1.00 49.28 W O ATOM 4948 OH2 WATW 210 7.440 16.389 −2.874 1.00 20.15 W O ATOM 4949 OH2 WAT W 211 7.53029.833 8.482 1.00 30.21 W O ATOM 4950 OH2 WAT W 212 21.589 17.888 38.9991.00 33.78 W O ATOM 4951 OH2 WAT W 213 42.227 19.920 8.912 1.00 24.14 WO ATOM 4952 OH2 WAT W 214 18.081 13.134 53.952 1.00 46.05 W O ATOM 4953OH2 WAT W 215 28.604 36.515 31.266 1.00 35.94 W O ATOM 4954 OH2 WAT W216 21.979 38.636 47.184 1.00 45.57 W O ATOM 4955 OH2 WAT W 217 37.62828.720 13.544 1.00 35.13 W O ATOM 4956 OH2 WAT W 218 13.553 15.15418.167 1.00 30.54 W O ATOM 4957 OH2 WAT W 219 32.654 30.845 47.076 1.0025.26 W O ATOM 4958 OH2 WAT W 220 −2.842 14.831 8.115 1.00 33.07 W OATOM 4959 OH2 WAT W 221 18.483 15.571 −7.984 1.00 30.86 W O ATOM 4960OH2 WAT W 222 3.270 25.714 5.665 1.00 26.54 W O ATOM 4961 OH2 WAT W 22350.144 24.757 82.596 1.00 34.50 W O ATOM 4962 OH2 WAT W 224 26.24211.203 31.526 1.00 30.44 W O ATOM 4963 OH2 WAT W 225 18.073 −1.15918.149 1.00 34.58 W O ATOM 4964 OH2 WAT W 226 47.321 29.376 85.710 1.0034.51 W O ATOM 4965 OH2 WAT W 227 22.195 20.381 42.496 1.00 30.12 W OATOM 4966 OH2 WAT W 228 3.659 2.259 0.190 1.00 34.67 W O ATOM 4967 OH2WAT W 229 40.557 0.237 20.769 1.00 28.72 W O ATOM 4968 OH2 WAT W 23021.900 26.386 53.079 1.00 26.13 W O ATOM 4969 OH2 WAT W 231 7.647 31.08526.330 1.00 35.78 W O ATOM 4970 OH2 WAT W 232 13.007 21.995 27.742 1.0038.60 W O ATOM 4971 OH2 WAT W 233 45.245 0.872 24.555 1.00 46.33 W OATOM 4972 OH2 WAT W 234 18.696 16.785 50.319 1.00 37.87 W O ATOM 4973OH2 WAT W 235 31.471 4.379 68.498 1.00 43.22 W O ATOM 4974 OH2 WAT W 23644.018 19.076 33.450 1.00 32.66 W O ATOM 4975 OH2 WAT W 237 23.07124.930 30.360 1.00 23.93 W O ATOM 4976 OH2 WAT W 238 35.628 33.21793.628 1.00 33.30 W O ATOM 4977 OH2 WAT W 239 35.847 25.095 70.900 1.0044.01 W O ATOM 4978 OH2 WAT W 240 22.701 20.328 82.692 1.00 39.98 W OATOM 4979 OH2 WAT W 241 7.838 12.303 −1.787 1.00 34.86 W O ATOM 4980 OH2WAT W 242 28.268 21.326 68.248 1.00 31.86 W O ATOM 4981 OH2 WAT W 243−0.770 24.146 8.061 1.00 34.90 W O ATOM 4982 OH2 WAT W 244 38.119 6.0757.064 1.00 31.06 W O ATOM 4983 OH2 WAT W 245 23.502 28.608 54.003 1.0028.10 W O ATOM 4984 OH2 WAT W 246 34.476 12.129 8.573 1.00 22.78 W OATOM 4985 OH2 WAT W 247 11.730 40.646 20.091 1.00 43.62 W O ATOM 4986OH2 WAT W 248 20.358 23.090 67.179 1.00 43.07 W O ATOM 4987 OH2 WAT W249 33.233 30.859 32.765 1.00 29.52 W O ATOM 4988 OH2 WAT W 250 34.97129.300 13.451 1.00 24.97 W O ATOM 4989 OH2 WAT W 251 21.456 30.12150.897 1.00 51.79 W O ATOM 4990 OH2 WAT W 252 38.432 11.736 55.327 1.0041.69 W O ATOM 4991 OH2 WAT W 253 42.192 23.969 9.558 1.00 58.78 W OATOM 4992 OH2 WAT W 254 45.254 27.469 47.916 1.00 33.81 W O ATOM 4993OH2 WAT W 255 34.867 39.746 60.424 1.00 51.82 W O ATOM 4994 OH2 WAT W256 7.714 11.590 23.225 1.00 47.38 W O ATOM 4995 OH2 WAT W 257 11.23437.040 13.444 1.00 45.19 W O ATOM 4996 OH2 WAT W 258 5.250 24.259 16.6111.00 35.12 W O ATOM 4997 OH2 WAT W 259 30.634 7.333 46.566 1.00 64.60 WO ATOM 4998 OH2 WAT W 260 41.043 28.449 49.954 1.00 34.29 W O ATOM 4999OH2 WAT W 261 27.833 42.178 56.031 1.00 38.43 W O ATOM 5000 OH2 WAT W262 36.007 23.861 20.102 1.00 26.54 W O ATOM 5001 OH2 WAT W 263 47.75224.361 74.233 1.00 52.97 W O ATOM 5002 OH2 WAT W 264 20.405 19.480−9.352 1.00 39.53 W O ATOM 5003 OH2 WAT W 265 27.553 31.025 88.317 1.0052.14 W O ATOM 5004 OH2 WAT W 266 27.439 6.871 2.671 1.00 33.49 W O ATOM5005 OH2 WAT W 267 28.522 39.164 45.564 1.00 34.68 W O ATOM 5006 OH2 WATW 268 43.870 22.301 47.233 1.00 40.78 W O ATOM 5007 OH2 WAT W 269 35.07936.340 52.168 1.00 44.82 W O ATOM 5008 OH2 WAT W 270 23.451 34.16323.718 1.00 27.05 W O ATOM 5009 OH2 WAT W 271 30.957 22.554 71.076 1.0042.91 W O ATOM 5010 OH2 WAT W 272 38.744 7.564 80.920 1.00 40.95 W OATOM 5011 OH2 WAT W 273 13.936 30.988 30.446 1.00 41.06 W O ATOM 5012OH2 WAT W 274 23.419 17.708 86.267 1.00 59.87 W O ATOM 5013 OH2 WAT W275 21.017 0.277 3.695 1.00 50.07 W O ATOM 5014 OH2 WAT W 276 21.54922.757 36.427 1.00 45.15 W O ATOM 5015 OH2 WAT W 277 37.355 12.56739.061 1.00 34.74 W O ATOM 5016 OH2 WAT W 278 2.783 23.907 15.169 1.0048.05 W O ATOM 5017 OH2 WAT W 279 32.292 35.378 41.347 1.00 45.51 W OATOM 5018 OH2 WAT W 280 24.285 8.129 48.241 1.00 36.55 W O ATOM 5019 OH2WAT W 281 9.135 10.036 −0.985 1.00 36.77 W O ATOM 5020 OH2 WAT W 2829.648 4.536 20.435 1.00 35.26 W O ATOM 5021 OH2 WAT W 283 37.143 14.11486.099 1.00 40.95 W O ATOM 5022 OH2 WAT W 284 9.020 35.287 33.571 1.0041.52 W O ATOM 5023 OH2 WAT W 285 −1.612 10.514 3.421 1.00 51.78 W OATOM 5024 OH2 WAT W 286 42.982 17.337 41.377 1.00 38.67 W O ATOM 5025OH2 WAT W 287 34.957 31.854 45.389 1.00 25.75 W O ATOM 5026 OH2 WAT W288 3.170 28.704 16.548 1.00 47.39 W O ATOM 5027 OH2 WAT W 289 4.23626.437 18.194 1.00 40.60 W O ATOM 5028 OH2 WAT W 290 11.780 0.909 19.1731.00 31.13 W O ATOM 5029 OH2 WAT W 291 35.076 18.990 60.316 1.00 38.09 WO ATOM 5030 OH2 WAT W 292 −0.662 15.295 21.926 1.00 52.48 W O ATOM 5031OH2 WAT W 293 42.355 22.441 69.467 1.00 43.05 W O ATOM 5032 OH2 WAT W294 36.115 8.550 0.838 1.00 34.86 W O ATOM 5033 OH2 WAT W 295 5.53938.578 29.277 1.00 41.01 W O ATOM 5034 OH2 WAT W 296 −0.774 16.34212.374 1.00 44.15 W O ATOM 5035 OH2 WAT W 297 20.248 19.074 34.881 1.0032.08 W O ATOM 5036 OH2 WAT W 298 22.485 11.810 37.890 1.00 40.55 W OATOM 5037 OH2 WAT W 299 42.707 16.687 11.459 1.00 42.38 W O ATOM 5038OH2 WAT W 300 40.839 15.634 41.011 1.00 38.21 W O ATOM 5039 OH2 WAT W301 20.094 24.068 71.878 1.00 70.09 W O ATOM 5040 OH2 WAT W 302 31.865−0.414 10.192 1.00 41.10 W O ATOM 5041 OH2 WAT W 303 20.743 26.53750.189 1.00 45.73 W O ATOM 5042 OH2 WAT W 304 44.143 13.662 12.378 1.0040.41 W O ATOM 5043 OH2 WAT W 305 40.498 25.176 54.332 1.00 46.48 W OATOM 5044 OH2 WAT W 306 35.746 6.890 18.386 1.00 32.88 W O ATOM 5045 OH2WAT W 307 14.855 41.757 31.970 1.00 44.75 W O ATOM 5046 OH2 WAT W 30818.143 −0.909 20.903 1.00 45.80 W O ATOM 5047 OH2 WAT W 309 27.593 7.517−5.357 1.00 51.75 W O ATOM 5048 OH2 WAT W 310 29.441 20.038 −9.566 1.0048.48 W O ATOM 5049 OH2 WAT W 311 33.031 8.376 2.930 1.00 37.72 W O ATOM5050 OH2 WAT W 312 28.826 12.995 39.392 1.00 28.46 W O ATOM 5051 OH2 WATW 313 19.453 26.455 33.576 1.00 49.37 W O ATOM 5052 OH2 WAT W 314 32.90012.710 60.296 1.00 43.04 W O ATOM 5053 OH2 WAT W 315 35.171 34.09347.106 1.00 46.97 W O ATOM 5054 OH2 WAT W 316 42.577 27.086 48.235 1.0040.03 W O ATOM 5055 OH2 WAT W 317 8.900 30.335 4.530 1.00 36.15 W O ATOM5056 OH2 WAT W 318 30.817 33.985 69.076 1.00 46.39 W O ATOM 5057 OH2 WATW 319 19.929 3.244 55.862 1.00 64.48 W O ATOM 5058 OH2 WAT W 320 23.3761.981 90.249 1.00 39.58 W O ATOM 5059 OH2 WAT W 321 40.437 5.728 17.6541.00 39.03 W O ATOM 5060 OH2 WAT W 322 9.640 35.993 11.234 1.00 42.42 WO ATOM 5061 OH2 WAT W 323 16.153 42.346 23.466 1.00 34.97 W O ATOM 5062OH2 WAT W 324 35.436 19.673 64.215 1.00 57.86 W O ATOM 5063 OH2 WAT W325 4.918 16.942 5.288 1.00 10.46 W O ATOM 5064 OH2 WAT W 326 18.39021.278 −9.254 1.00 31.50 W O ATOM 5065 OH2 WAT W 327 1.490 16.464 5.8091.00 20.84 W O ATOM 5066 OH2 WAT W 328 2.997 16.779 3.328 1.00 19.39 W OATOM 5067 OH2 WAT W 329 6.139 1.050 −0.292 1.00 48.96 W O ATOM 5068 OH2WAT W 330 35.510 12.689 47.619 1.00 31.05 W O ATOM 5069 OH2 WAT W 33127.536 5.618 −0.676 1.00 54.07 W O ATOM 5070 OH2 WAT W 332 43.643 19.82617.185 1.00 59.51 W O ATOM 5071 OH2 WAT W 333 19.184 30.073 10.467 1.0046.29 W O ATOM 5072 OH2 WAT W 334 31.305 28.910 32.552 1.00 37.09 W OATOM 5073 OH2 WAT W 335 9.970 0.903 −1.332 1.00 48.94 W O ATOM 5074 OH2WAT W 336 42.603 21.451 5.443 1.00 46.05 W O ATOM 5075 OH2 WAT W 33725.589 37.355 19.101 1.00 50.70 W O ATOM 5076 OH2 WAT W 338 16.21115.273 77.481 1.00 45.46 W O ATOM 5077 OH2 WAT W 339 4.566 4.778 9.2221.00 38.08 W O ATOM 5078 OH2 WAT W 340 24.583 13.388 −12.370 1.00 38.31W O ATOM 5079 OH2 WAT W 341 41.377 15.443 47.138 1.00 42.95 W O ATOM5080 OH2 WAT W 342 46.584 22.712 72.438 1.00 50.39 W O ATOM 5081 OH2 WATW 343 37.742 −1.808 21.784 1.00 43.11 W O ATOM 5082 OH2 WAT W 344 19.5950.633 24.707 1.00 42.68 W O ATOM 5083 OH2 WAT W 345 20.648 23.506 31.9341.00 41.44 W O ATOM 5084 OH2 WAT W 346 5.215 28.843 9.509 1.00 27.51 W OATOM 5085 OH2 WAT W 347 −1.391 17.437 9.148 1.00 44.39 W O ATOM 5086 OH2WAT W 348 37.699 11.902 32.487 1.00 31.25 W O ATOM 5087 OH2 WAT W 34921.639 34.577 35.581 1.00 39.86 W O ATOM 5088 OH2 WAT W 350 19.81924.919 38.691 1.00 51.89 W O ATOM 5089 OH2 WAT W 351 34.940 35.72643.895 1.00 60.97 W O ATOM 5090 OH2 WAT W 352 37.201 17.622 58.850 1.0043.91 W O ATOM 5091 OH2 WAT W 353 29.384 35.815 62.018 1.00 33.90 W OATOM 5092 OH2 WAT W 354 34.042 37.937 56.652 1.00 31.53 W O ATOM 5093OH2 WAT W 355 18.864 −1.487 3.101 1.00 49.21 W O ATOM 5094 OH2 WAT W 35645.897 16.661 41.685 1.00 45.52 W O ATOM 5095 OH2 WAT W 357 46.64436.386 90.281 1.00 51.76 W O ATOM 5096 OH2 WAT W 358 25.350 25.53831.973 1.00 43.63 W O ATOM 5097 OH2 WAT W 359 34.925 5.802 29.713 1.0038.77 W O ATOM 5098 OH2 WAT W 360 33.389 12.245 −5.833 1.00 38.52 W OATOM 5099 OH2 WAT W 361 13.401 36.615 6.966 1.00 60.27 W O ATOM 5100 OH2WAT W 362 29.038 14.217 36.874 1.00 43.15 W O ATOM 5101 OH2 WAT W 36343.754 18.992 93.095 1.00 43.98 W O ATOM 5102 OH2 WAT W 364 24.549 4.7644.197 1.00 50.16 W O ATOM 5103 OH2 WAT W 365 43.227 13.919 19.497 1.0058.10 W O ATOM 5104 OH2 WAT W 366 10.214 33.407 9.945 1.00 50.53 W OATOM 5105 OH2 WAT W 367 17.413 19.604 27.704 1.00 31.46 W O ATOM 5106OH2 WAT W 368 28.562 31.651 91.027 1.00 58.48 W O ATOM 5107 OH2 WAT W369 39.915 9.085 8.229 1.00 51.34 W O ATOM 5108 OH2 WAT W 370 37.7156.403 1.728 1.00 49.76 W O ATOM 5109 OH2 WAT W 371 45.177 11.389 17.0531.00 38.62 W O ATOM 5110 OH2 WAT W 372 −1.495 16.407 5.919 1.00 24.58 WO ATOM 5111 OH2 WAT W 373 17.928 10.777 −8.990 1.00 48.78 W O ATOM 5112OH2 WAT W 374 49.671 41.399 35.418 1.00 39.49 W O ATOM 5113 OH2 WAT W375 −2.896 22.960 9.444 1.00 64.43 W O ATOM 5114 OH2 WAT W 376 44.24220.119 13.114 1.00 43.91 W O ATOM 5115 OH2 WAT W 377 45.998 27.49865.911 1.00 52.62 W O ATOM 5116 OH2 WAT W 378 54.712 25.922 87.283 1.0044.48 W O ATOM 5117 OH2 WAT W 379 9.336 21.221 24.256 1.00 39.28 W OATOM 5118 OH2 WAT W 380 5.711 10.622 25.188 1.00 45.01 W O ATOM 5119 OH2WAT W 381 22.065 36.408 12.747 1.00 59.06 W O ATOM 5120 OH2 WAT W 38216.957 10.821 43.808 1.00 40.75 W O ATOM 5121 OH2 WAT W 383 39.595 1.63312.436 1.00 49.31 W O ATOM 5122 OH2 WAT W 384 11.084 30.834 0.209 1.0039.09 W O ATOM 5123 OH2 WAT W 385 16.720 27.264 −4.002 1.00 41.06 W OATOM 5124 OH2 WAT W 386 31.056 0.281 79.010 1.00 38.99 W O ATOM 5125 OH2WAT W 387 19.887 9.930 45.039 1.00 49.86 W O ATOM 5126 OH2 WAT W 38836.655 37.162 45.509 1.00 47.87 W O ATOM 5127 OH2 WAT W 389 27.630 7.90330.948 1.00 41.08 W O ATOM 5128 OH2 WAT W 390 22.128 23.087 −9.666 1.0041.60 W O ATOM 5129 OH2 WAT W 391 16.596 34.405 7.509 1.00 52.09 W OATOM 5130 OH2 WAT W 392 18.187 37.051 16.426 1.00 58.25 W O ATOM 5131OH2 WAT W 393 20.557 35.471 15.670 1.00 30.35 W O ATOM 5132 OH2 WAT W394 38.852 10.942 68.815 1.00 56.37 W O ATOM 5133 OH2 WAT W 395 14.78920.103 63.603 1.00 69.08 W O ATOM 5134 OH2 WAT W 396 35.781 9.917 61.1221.00 45.92 W O ATOM 5135 OH2 WAT W 397 32.425 7.986 44.362 1.00 50.04 WO ATOM 5136 OH2 WAT W 398 39.173 29.239 58.940 1.00 46.65 W O ATOM 5137OH2 WAT W 399 33.925 28.356 71.709 1.00 46.27 W O ATOM 5138 OH2 WAT W400 26.195 11.085 39.837 1.00 37.48 W O ATOM 5139 OH2 WAT W 401 40.4252.450 9.983 1.00 44.75 W O ATOM 5140 OH2 WAT W 402 28.452 −1.394 7.6671.00 56.86 W O ATOM 5141 OH2 WAT W 403 22.460 2.393 0.537 1.00 46.38 W OATOM 5142 OH2 WAT W 404 20.613 0.672 −0.814 1.00 61.12 W O END

[0390] Table 37 Coordinate data of the complex between Compound (2) andhuman factor VIIa/soluble tissue factor (around the inhibitor)CRYST1 71.280 82.320 123.380 90.00 90.00 90.00 P212121 ATOM 1 N ILE H 1622.059 3.893 14.020 1.00 5.70 H N ATOM 2 CA ILE H 16 21.957 4.124 15.4911.00 6.52 H C ATOM 3 C ILE H 16 22.005 2.782 16.220 1.00 7.66 H C ATOM 4O ILE H 16 21.209 1.883 15.942 1.00 8.62 H O ATOM 5 CB ILE H 16 20.6284.834 15.856 1.00 7.20 H C ATOM 6 CG1 ILE H 16 20.515 6.174 15.119 1.006.97 H C ATOM 7 CG2 ILE H 16 20.545 5.036 17.365 1.00 7.03 H C ATOM 8CD1 ILE H 16 21.554 7.217 15.521 1.00 6.54 H C ATOM 9 N VAL H 17 22.9472.646 17.144 1.00 8.63 H N ATOM 10 CA VAL H 17 23.087 1.417 17.916 1.009.50 H C ATOM 11 C VAL H 17 22.570 1.634 19.338 1.00 9.85 H C ATOM 12 OVAL H 17 23.002 2.553 20.026 1.00 10.72 H O ATOM 13 CB VAL H 17 24.5660.964 18.008 1.00 9.85 H C ATOM 14 CG1 VAL H 17 24.659 −0.327 18.8131.00 10.27 H C ATOM 15 CG2 VAL H 17 25.148 0.754 16.613 1.00 9.47 H CATOM 16 N LEU H 41 22.072 7.406 1.097 1.00 11.66 H N ATOM 17 CA LEU H 4123.440 7.899 1.213 1.00 11.08 H C ATOM 18 C LEU H 41 23.808 8.366 2.6241.00 10.34 H C ATOM 19 O LEU H 41 24.765 7.871 3.224 1.00 10.61 H O ATOM20 CB LEU H 41 23.657 9.058 0.226 1.00 10.87 H C ATOM 21 CG LEU H 4125.000 9.801 0.273 1.00 11.44 H C ATOM 22 CD1 LEU H 41 26.115 8.893−0.221 1.00 11.67 H C ATOM 23 CD2 LEU H 41 24.921 11.048 −0.582 1.0011.04 H C ATOM 24 N CYS H 42 23.032 9.307 3.153 1.00 8.47 H N ATOM 25 CACYS H 42 23.314 9.885 4.457 1.00 6.60 H C ATOM 26 C CYS H 42 22.10210.577 5.061 1.00 6.35 H C ATOM 27 O CYS H 42 21.038 10.660 4.448 1.008.58 H O ATOM 28 CB CYS H 42 24.421 10.935 4.309 1.00 6.00 H C ATOM 29SG CYS H 42 26.138 10.338 4.348 1.00 7.26 H S ATOM 30 N GLY H 43 22.29111.087 6.272 1.00 4.57 H N ATOM 31 CA GLY H 43 21.248 11.827 6.949 1.003.67 H C ATOM 32 C GLY H 43 21.549 13.308 6.764 1.00 3.89 H C ATOM 33 OGLY H 43 22.525 13.686 6.104 1.00 3.28 H O ATOM 34 N ALA H 55 26.99216.158 6.411 1.00 5.39 H N ATOM 35 CA ALA H 55 28.424 15.958 6.611 1.005.45 H C ATOM 36 C ALA H 55 29.160 15.980 5.277 1.00 6.95 H C ATOM 37 OALA H 55 28.674 15.441 4.279 1.00 6.34 H O ATOM 38 CB ALA H 55 28.68114.624 7.326 1.00 4.19 H C ATOM 39 N ALA H 56 30.333 16.606 5.265 1.006.14 H N ATOM 40 CA ALA H 56 31.142 16.694 4.053 1.00 7.74 H C ATOM 41 CALA H 56 31.552 15.332 3.488 1.00 6.96 H C ATOM 42 O ALA H 56 31.48715.118 2.276 1.00 8.41 H O ATOM 43 CB ALA H 56 32.399 17.532 4.319 1.006.48 H C ATOM 44 N HIS H 57 31.971 14.412 4.355 1.00 5.95 H N ATOM 45 CAHIS H 57 32.419 13.103 3.889 1.00 6.77 H C ATOM 46 C HIS H 57 31.35812.282 3.151 1.00 8.28 H C ATOM 47 O HIS H 57 31.685 11.304 2.476 1.008.26 H O ATOM 48 CB HIS H 57 33.021 12.288 5.046 1.00 5.22 H C ATOM 49CG HIS H 57 32.022 11.512 5.846 1.00 4.67 H C ATOM 50 ND1 HIS H 5731.558 11.936 7.074 1.00 2.15 H N ATOM 51 CD2 HIS H 57 31.432 10.3145.613 1.00 3.66 H C ATOM 52 CE1 HIS H 57 30.730 11.032 7.564 1.00 2.30 HC ATOM 53 NE2 HIS H 57 30.636 10.038 6.698 1.00 3.94 H N ATOM 54 N CYS H58 30.096 12.686 3.267 1.00 7.28 H N ATOM 55 CA CYS H 58 29.008 11.9992.584 1.00 8.91 H C ATOM 56 C CYS H 58 29.128 12.140 1.069 1.00 9.73 H CATOM 57 O CYS H 58 28.496 11.407 0.317 1.00 7.76 H O ATOM 58 CB CYS H 5827.660 12.578 3.035 1.00 7.86 H C ATOM 59 SG CYS H 58 27.176 12.0434.706 1.00 6.38 H S ATOM 60 N PHE H 59 29.962 13.074 0.628 1.00 10.76 HN ATOM 61 CA PHE H 59 30.114 13.347 −0.790 1.00 9.91 H C ATOM 62 C PHE H59 31.481 12.971 −1.364 1.00 9.71 H C ATOM 63 O PHE H 59 31.804 13.337−2.496 1.00 8.14 H O ATOM 64 CB PHE H 59 29.804 14.832 −1.020 1.00 9.77H C ATOM 65 CG PHE H 59 28.484 15.267 −0.422 1.00 10.32 H C ATOM 66 CD1PHE H 59 27.287 15.011 −1.083 1.00 7.39 H C ATOM 67 CD2 PHE H 59 28.43615.845 0.846 1.00 11.05 H C ATOM 68 CE1 PHE H 59 26.061 15.314 −0.4931.00 9.49 H C ATOM 69 CE2 PHE H 59 27.214 16.151 1.447 1.00 11.89 H CATOM 70 CZ PHE H 59 26.023 15.884 0.776 1.00 10.25 H C ATOM 71 N ASP H60 32.273 12.230 −0.591 1.00 8.71 H N ATOM 72 CA ASP H 60 33.596 11.796−1.041 1.00 11.41 H C ATOM 73 C ASP H 60 33.570 11.036 −2.370 1.00 13.85H C ATOM 74 O ASP H 60 34.394 11.286 −3.250 1.00 13.33 H O ATOM 75 CBASP H 60 34.255 10.904 0.016 1.00 9.72 H C ATOM 76 CG ASP H 60 34.85511.694 1.157 1.00 10.46 H C ATOM 77 OD1 ASP H 60 34.672 12.930 1.1911.00 8.35 H O ATOM 78 OD2 ASP H 60 35.514 11.074 2.020 1.00 9.24 H OATOM 79 N LYS H 60A 32.634 10.105 −2.522 1.00 15.64 H N ATOM 80 CA LYS H60A 32.579 9.330 −3.755 1.00 19.34 H C ATOM 81 C LYS H 60A 31.407 9.614−4.690 1.00 19.44 H C ATOM 82 O LYS H 60A 30.971 8.728 −5.420 1.00 19.48H O ATOM 83 CB LYS H 60A 32.624 7.830 −3.441 1.00 21.25 H C ATOM 84 CGLYS H 60A 34.024 7.315 −3.136 1.00 25.19 H C ATOM 85 CD LYS H 60A 34.2927.216 −1.650 1.00 28.66 H C ATOM 86 CE LYS H 60A 33.594 6.006 −1.0411.00 31.51 H C ATOM 87 NZ LYS H 60A 33.915 5.848 0.412 1.00 35.53 H NATOM 88 N ILE H 90 30.977 22.763 0.695 1.00 7.99 H N ATOM 89 CA ILE H 9031.915 22.141 1.623 1.00 7.65 H C ATOM 90 C ILE H 90 33.092 23.074 1.8661.00 7.29 H C ATOM 91 O ILE H 90 33.544 23.761 0.953 1.00 9.45 H O ATOM92 CB ILE H 90 32.422 20.804 1.016 1.00 7.65 H C ATOM 93 CG1 ILE H 9031.298 19.767 1.061 1.00 8.19 H C ATOM 94 CG2 ILE H 90 33.667 20.3131.732 1.00 8.25 H C ATOM 95 CD1 ILE H 90 31.620 18.477 0.319 1.00 9.60 HC ATOM 96 N TYR H 94 38.317 21.049 3.982 1.00 8.73 H N ATOM 97 CA TYR H94 37.972 19.637 4.148 1.00 7.55 H C ATOM 98 C TYR H 94 38.721 18.7853.130 1.00 7.26 H C ATOM 99 O TYR H 94 38.805 19.138 1.959 1.00 6.40 H OATOM 100 CB TYR H 94 36.464 19.404 3.969 1.00 5.85 H C ATOM 101 CG TYR H94 36.110 17.927 3.920 1.00 4.59 H C ATOM 102 CD1 TYR H 94 36.088 17.1575.082 1.00 4.45 H C ATOM 103 CD2 TYR H 94 35.884 17.281 2.700 1.00 4.26H C ATOM 104 CE1 TYR H 94 35.859 15.780 5.035 1.00 2.80 H C ATOM 105 CE2TYR H 94 35.653 15.907 2.642 1.00 3.12 H C ATOM 106 CZ TYR H 94 35.64615.163 3.814 1.00 1.93 H C ATOM 107 OH TYR H 94 35.462 13.796 3.767 1.005.06 H O ATOM 108 N VAL H 95 39.254 17.656 3.584 1.00 8.23 H N ATOM 109CA VAL H 95 39.989 16.748 2.713 1.00 8.13 H C ATOM 110 C VAL H 95 39.29315.393 2.622 1.00 9.13 H C ATOM 111 O VAL H 95 39.141 14.692 3.625 1.008.17 H O ATOM 112 CB VAL H 95 41.428 16.523 3.225 1.00 8.63 H C ATOM 113CG1 VAL H 95 42.160 15.530 2.315 1.00 7.79 H C ATOM 114 CG2 VAL H 9542.173 17.848 3.271 1.00 9.62 H C ATOM 115 N PRO H 96 38.863 15.0051.410 1.00 10.15 H N ATOM 116 CA PRO H 96 38.187 13.716 1.237 1.00 10.07H C ATOM 117 C PRO H 96 38.988 12.623 1.928 1.00 9.71 H C ATOM 118 O PROH 96 40.221 12.655 1.917 1.00 10.21 H O ATOM 119 CB PRO H 96 38.17113.536 −0.279 1.00 9.81 H C ATOM 120 CG PRO H 96 38.070 14.949 −0.7761.00 9.61 H C ATOM 121 CD PRO H 96 39.062 15.673 0.110 1.00 8.77 H CATOM 122 N GLY H 97 38.280 11.675 2.534 1.00 7.35 H N ATOM 123 CA GLY H97 38.928 10.571 3.222 1.00 7.72 H C ATOM 124 C GLY H 97 39.292 10.8534.670 1.00 8.31 H C ATOM 125 O GLY H 97 39.656 9.934 5.404 1.00 5.90 H OATOM 126 N THR H 98 39.187 12.112 5.091 1.00 8.38 H N ATOM 127 CA THR H98 39.543 12.474 6.456 1.00 8.75 H C ATOM 128 C THR H 98 38.347 12.9017.301 1.00 9.32 H C ATOM 129 O THR H 98 37.197 12.726 6.888 1.00 9.82 HO ATOM 130 CB THR H 98 40.639 13.572 6.474 1.00 10.03 H C ATOM 131 OG1THR H 98 40.118 14.798 5.939 1.00 9.30 H O ATOM 132 CG2 THR H 98 41.84113.123 5.636 1.00 7.92 H C ATOM 133 N THR H 99 38.622 13.478 8.470 1.006.94 H N ATOM 134 CA THR H 99 37.576 13.853 9.411 1.00 7.19 H C ATOM 135C THR H 99 37.371 15.330 9.811 1.00 7.60 H C ATOM 136 O THR H 99 36.26715.704 10.221 1.00 4.56 H O ATOM 137 CB THR H 99 37.761 13.028 10.6971.00 9.01 H C ATOM 138 OG1 THR H 99 39.126 13.133 11.128 1.00 8.28 H OATOM 139 CG2 THR H 99 37.434 11.556 10.444 1.00 8.22 H C ATOM 140 N ASNH 100 38.405 16.163 9.703 1.00 4.83 H N ATOM 141 CA ASN H 100 38.28017.573 10.093 1.00 6.56 H C ATOM 142 C ASN H 100 37.359 18.369 9.1571.00 6.18 H C ATOM 143 O ASN H 100 37.299 18.109 7.957 1.00 6.48 H OATOM 144 CB ASN H 100 39.669 18.244 10.151 1.00 3.59 H C ATOM 145 CG ASNH 100 39.760 19.337 11.227 1.00 7.18 H C ATOM 146 OD1 ASN H 100 40.68520.162 11.222 1.00 9.38 H O ATOM 147 ND2 ASN H 100 38.809 19.340 12.1561.00 1.98 H N ATOM 148 N HIS H 101 36.638 19.338 9.718 1.00 6.06 H NATOM 149 CA HIS H 101 35.725 20.178 8.940 1.00 6.01 H C ATOM 150 C HIS H101 34.705 19.325 8.198 1.00 6.65 H C ATOM 151 O HIS H 101 34.433 19.5627.017 1.00 6.05 H O ATOM 152 CB HIS H 101 36.510 21.018 7.927 1.00 6.18H C ATOM 153 CG HIS H 101 37.589 21.853 8.541 1.00 9.14 H C ATOM 154 ND1HIS H 101 37.331 22.852 9.456 1.00 10.10 H N ATOM 155 CD2 HIS H 10138.935 21.824 8.387 1.00 8.84 H C ATOM 156 CE1 HIS H 101 38.470 23.4019.839 1.00 9.36 H C ATOM 157 NE2 HIS H 101 39.458 22.795 9.206 1.00 5.86H N ATOM 158 N ASP H 102 34.136 18.341 8.891 1.00 4.35 H N ATOM 159 CAASP H 102 33.170 17.436 8.279 1.00 4.62 H C ATOM 160 C ASP H 102 31.77318.055 8.310 1.00 5.36 H C ATOM 161 O ASP H 102 30.936 17.713 9.154 1.005.27 H O ATOM 162 CB ASP H 102 33.188 16.095 9.016 1.00 1.00 H C ATOM163 CG ASP H 102 32.509 14.992 8.238 1.00 3.93 H C ATOM 164 OD1 ASP H102 32.142 15.219 7.067 1.00 5.39 H O ATOM 165 OD2 ASP H 102 32.35213.889 8.794 1.00 2.41 H O ATOM 166 N ILE H 103 31.529 18.972 7.381 1.005.02 H N ATOM 167 CA ILE H 103 30.248 19.659 7.309 1.00 3.77 H C ATOM168 C ILE H 103 29.945 20.059 5.874 1.00 4.55 H C ATOM 169 O ILE H 10330.851 20.349 5.094 1.00 4.54 H O ATOM 170 CB ILE H 103 30.266 20.9318.201 1.00 4.83 H C ATOM 171 CG1 ILE H 103 28.873 21.570 8.259 1.00 2.69H C ATOM 172 CG2 ILE H 103 31.288 21.931 7.664 1.00 2.18 H C ATOM 173CD1 ILE H 103 28.770 22.730 9.246 1.00 1.00 H C ATOM 174 N VAL H 13820.653 12.090 18.785 1.00 5.55 H N ATOM 175 CA VAL H 138 21.298 11.81217.509 1.00 6.30 H C ATOM 176 C VAL H 138 20.336 10.842 16.823 1.00 6.56H C ATOM 177 O VAL H 138 19.741 9.990 17.479 1.00 7.54 H O ATOM 178 CBVAL H 138 22.704 11.165 17.677 1.00 6.77 H C ATOM 179 CG1 VAL H 13823.664 12.166 18.324 1.00 3.97 H C ATOM 180 CG2 VAL H 138 22.614 9.90618.515 1.00 5.04 H C ATOM 181 N SER H 139 20.172 10.967 15.512 1.00 6.69H N ATOM 182 CA SER H 139 19.227 10.114 14.805 1.00 5.72 H C ATOM 183 CSER H 139 19.611 9.790 13.370 1.00 6.17 H C ATOM 184 O SER H 139 20.48510.431 12.787 1.00 5.98 H O ATOM 185 CB SER H 139 17.850 10.786 14.8151.00 6.76 H C ATOM 186 OG SER H 139 17.944 12.120 14.327 1.00 4.59 H OATOM 187 N GLY H 142 20.741 4.754 9.987 1.00 8.09 H N ATOM 188 CA GLY H142 21.997 4.032 9.902 1.00 6.84 H C ATOM 189 C GLY H 142 21.957 2.62610.456 1.00 7.70 H C ATOM 190 O GLY H 142 20.900 2.125 10.850 1.00 7.86H O ATOM 191 N GLN H 143 23.126 1.993 10.480 1.00 9.91 H N ATOM 192 CAGLN H 143 23.278 0.628 10.976 1.00 11.50 H C ATOM 193 C GLN H 143 22.8430.499 12.425 1.00 11.62 H C ATOM 194 O GLN H 143 23.133 1.360 13.2551.00 10.73 H O ATOM 195 CB GLN H 143 24.737 0.158 10.868 1.00 10.78 H CATOM 196 CG GLN H 143 25.309 0.056 9.452 1.00 13.60 H C ATOM 197 CD GLNH 143 25.651 1.411 8.850 1.00 16.26 H C ATOM 198 OE1 GLN H 143 25.6522.430 9.542 1.00 13.61 H O ATOM 199 NE2 GLN H 143 25.952 1.425 7.5551.00 15.87 H N ATOM 200 N LEU H 145 23.813 −2.024 14.132 1.00 17.85 H NATOM 201 CA LEU H 145 24.999 −2.630 14.718 1.00 21.26 H C ATOM 202 C LEUH 145 26.174 −2.317 13.805 1.00 22.23 H C ATOM 203 O LEU H 145 25.998−2.080 12.610 1.00 20.28 H O ATOM 204 CB LEU H 145 24.848 −4.149 14.8161.00 21.41 H C ATOM 205 CG LEU H 145 23.756 −4.748 15.699 1.00 24.05 H CATOM 206 CD1 LEU H 145 23.709 −6.251 15.465 1.00 22.91 H C ATOM 207 CD2LEU H 145 24.029 −4.437 17.166 1.00 24.83 H C ATOM 208 N ASP H 14627.371 −2.314 14.374 1.00 24.68 H N ATOM 209 CA ASP H 146 28.569 −2.05413.600 1.00 28.79 H C ATOM 210 C ASP H 146 28.701 −3.221 12.634 1.0030.65 H C ATOM 211 O ASP H 146 28.649 −4.379 13.046 1.00 29.72 H O ATOM212 CB ASP H 146 29.781 −1.974 14.534 1.00 30.17 H C ATOM 213 CG ASP H146 31.076 −1.707 13.795 1.00 31.88 H C ATOM 214 OD1 ASP H 146 31.050−0.995 12.767 1.00 32.57 H O ATOM 215 OD2 ASP H 146 32.128 −2.199 14.2571.00 35.02 H O ATOM 216 N ARG H 147 28.838 −2.918 11.348 1.00 34.10 H NATOM 217 CA ARG H 147 28.968 −3.964 10.338 1.00 37.74 H C ATOM 218 C ARGH 147 27.620 −4.672 10.137 1.00 36.36 H C ATOM 219 O ARG H 147 27.580−5.856 9.805 1.00 38.70 H O ATOM 220 CB ARG H 147 30.023 −4.977 10.7941.00 41.63 H C ATOM 221 CG ARG H 147 30.984 −5.462 9.731 1.00 48.94 H CATOM 222 CD ARG H 147 32.085 −6.279 10.395 1.00 55.34 H C ATOM 223 NEARG H 147 33.126 −6.706 9.465 1.00 60.79 H N ATOM 224 CZ ARG H 14734.228 −7.360 9.826 1.00 63.32 H C ATOM 225 NH1 ARG H 147 34.439 −7.66711.100 1.00 64.90 H N ATOM 226 NH2 ARG H 147 35.122 −7.708 8.912 1.0064.23 H N ATOM 227 N LEU H 158 18.599 8.382 19.520 1.00 8.74 H N ATOM228 CA LEU H 158 19.340 8.024 20.727 1.00 7.23 H C ATOM 229 C LEU H 15819.751 9.261 21.527 1.00 8.93 H C ATOM 230 O LEU H 158 20.116 10.29020.953 1.00 8.07 H O ATOM 231 CB LEU H 158 20.603 7.253 20.336 1.00 6.49H C ATOM 232 CG LEU H 158 21.572 6.875 21.454 1.00 6.44 H C ATOM 233 CD1LEU H 158 20.931 5.804 22.334 1.00 7.20 H C ATOM 234 CD2 LEU H 15822.886 6.374 20.853 1.00 6.24 H C ATOM 235 N VAL H 160 22.440 10.88423.870 1.00 6.69 H N ATOM 236 CA VAL H 160 23.841 10.699 24.231 1.005.16 H C ATOM 237 C VAL H 160 24.363 11.899 25.015 1.00 6.46 H C ATOM238 O VAL H 160 23.972 13.038 24.761 1.00 6.24 H O ATOM 239 CB VAL H 16024.748 10.493 22.977 1.00 4.79 H C ATOM 240 CG1 VAL H 160 24.364 9.20222.248 1.00 2.87 H C ATOM 241 CG2 VAL H 160 24.636 11.690 22.033 1.004.14 H C ATOM 242 N ARG H 170C 40.277 4.649 25.092 1.00 26.96 H N ATOM243 CA ARG H 170C 41.408 3.742 25.040 1.00 30.88 H C ATOM 244 C ARG H170C 42.455 4.322 24.096 1.00 33.02 H C ATOM 245 O ARG H 170C 42.1804.560 22.920 1.00 32.09 H O ATOM 246 CB ARG H 170C 40.952 2.368 24.5461.00 32.33 H C ATOM 247 CG ARG H 170C 42.066 1.343 24.417 1.00 36.16 H CATOM 248 CD ARG H 170C 41.510 −0.012 24.014 1.00 39.39 H C ATOM 249 NEARG H 170C 42.563 −0.955 23.649 1.00 41.61 H N ATOM 250 CZ ARG H 170C42.345 −2.177 23.169 1.00 44.13 H C ATOM 251 NH1 ARG H 170C 41.105−2.617 22.992 1.00 45.02 H N ATOM 252 NH2 ARG H 170C 43.370 −2.95922.859 1.00 45.11 H N ATOM 253 N LYS H 170D 43.650 4.565 24.622 1.0036.30 H N ATOM 254 CA LYS H 170D 44.737 5.114 23.820 1.00 39.96 H C ATOM255 C LYS H 170D 45.045 4.165 22.667 1.00 39.79 H C ATOM 256 O LYS H170D 45.328 2.986 22.881 1.00 39.51 H O ATOM 257 CB LYS H 170D 45.9865.302 24.685 1.00 43.00 H C ATOM 258 CG LYS H 170D 47.201 5.802 23.9211.00 47.37 H C ATOM 259 CD LYS H 170D 48.433 5.842 24.812 1.00 51.67 H CATOM 260 CE LYS H 170D 49.673 6.249 24.028 1.00 54.05 H C ATOM 261 NZLYS H 170D 49.975 5.293 22.924 1.00 55.60 H N ATOM 262 N VAL H 170E44.983 4.679 21.445 1.00 39.89 H N ATOM 263 CA VAL H 170E 45.250 3.86020.269 1.00 40.30 H C ATOM 264 C VAL H 170E 46.447 4.372 19.472 1.0041.06 H C ATOM 265 O VAL H 170E 47.128 5.312 19.888 1.00 41.71 H O ATOM266 CB VAL H 170E 44.015 3.799 19.340 1.00 40.64 H C ATOM 267 CG1 VAL H170E 42.876 3.065 20.034 1.00 40.47 H C ATOM 268 CG2 VAL H 170E 43.5825.199 18.958 1.00 40.92 H C ATOM 269 N GLY H 170F 46.700 3.741 18.3301.00 40.52 H N ATOM 270 CA GLY H 170F 47.814 4.140 17.492 1.00 39.24 H CATOM 271 C GLY H 170F 47.649 5.534 16.920 1.00 38.47 H C ATOM 272 O GLYH 170F 47.270 6.468 17.630 1.00 38.87 H O ATOM 273 N ASP H 170G 47.9325.672 15.629 1.00 36.20 H N ATOM 274 CA ASP H 170G 47.823 6.955 14.9511.00 34.41 H C ATOM 275 C ASP H 170G 46.433 7.192 14.370 1.00 31.26 H CATOM 276 O ASP H 170G 46.265 7.306 13.155 1.00 30.19 H O ATOM 277 CB ASPH 170G 48.869 7.049 13.839 1.00 38.35 H C ATOM 278 CG ASP H 170G 50.2827.112 14.377 1.00 42.44 H C ATOM 279 OD1 ASP H 170G 50.595 8.077 15.1111.00 43.77 H O ATOM 280 OD2 ASP H 170G 51.080 6.200 14.069 1.00 44.37 HO ATOM 281 N SER H 170H 45.438 7.265 15.245 1.00 27.38 H N ATOM 282 CASER H 170H 44.066 7.501 14.822 1.00 23.64 H C ATOM 283 C SER H 170H43.830 9.008 14.677 1.00 20.46 H C ATOM 284 O SER H 170H 44.628 9.81715.149 1.00 19.96 H O ATOM 285 CB SER H 170H 43.096 6.902 15.846 1.0024.30 H C ATOM 286 OG SER H 170H 43.323 7.430 17.142 1.00 24.12 H O ATOM287 N PRO H 170I 42.733 9.403 14.013 1.00 17.84 H N ATOM 288 CA PRO H170I 42.432 10.826 13.826 1.00 15.01 H C ATOM 289 C PRO H 170I 42.40211.597 15.146 1.00 13.81 H C ATOM 290 O PRO H 170I 41.933 11.090 16.1621.00 11.82 H O ATOM 291 CB PRO H 170I 41.066 10.798 13.142 1.00 14.13 HC ATOM 292 CG PRO H 170I 41.112 9.519 12.359 1.00 15.60 H C ATOM 293 CDPRO H 170I 41.716 8.562 13.358 1.00 16.03 H C ATOM 294 N ASN H 17542.918 12.819 15.137 1.00 13.26 H N ATOM 295 CA ASN H 175 42.911 13.62716.347 1.00 15.22 H C ATOM 296 C ASN H 175 41.540 14.261 16.497 1.0012.70 11 C ATOM 297 O ASN H 175 40.813 14.420 15.520 1.00 9.75 H O ATOM298 CB ASN H 175 43.964 14.744 16.280 1.00 19.16 H C ATOM 299 CG ASN H175 45.367 14.217 16.081 1.00 22.90 H C ATOM 300 OD1 ASN H 175 45.72613.159 16.597 1.00 28.38 H O ATOM 301 ND2 ASN H 175 46.178 14.963 15.3381.00 26.32 H N ATOM 302 N ILE H 176 41.190 14.609 17.729 1.00 12.09 H NATOM 303 CA ILE H 176 39.922 15.270 18.015 1.00 10.80 H C ATOM 304 C ILEH 176 40.253 16.759 18.040 1.00 9.92 H C ATOM 305 O ILE H 176 40.85617.248 18.992 1.00 8.78 H O ATOM 306 CB ILE H 176 39.373 14.856 19.3911.00 10.52 H C ATOM 307 CG1 ILE H 176 39.207 13.335 19.451 1.00 11.68 HC ATOM 308 CG2 ILE H 176 38.032 15.533 19.636 1.00 7.09 H C ATOM 309 CD1ILE H 176 38.867 12.816 20.830 1.00 15.04 H C ATOM 310 N MET H 18035.459 19.555 16.502 1.00 3.00 H N ATOM 311 CA MET H 180 34.757 18.32116.843 1.00 3.79 H C ATOM 312 C MET H 180 34.487 18.263 18.344 1.00 4.77H C ATOM 313 O MET H 180 35.007 19.075 19.114 1.00 6.30 H O ATOM 314 CBMET H 180 35.625 17.105 16.499 1.00 3.93 H C ATOM 315 CG MET H 18036.365 17.162 15.169 1.00 5.58 H C ATOM 316 SD MET H 180 37.565 15.80515.057 1.00 6.35 H S ATOM 317 CE MET H 180 38.175 16.035 13.399 1.004.33 H C ATOM 318 N PHE H 181 33.677 17.288 18.745 1.00 3.48 H N ATOM319 CA PHE H 181 33.379 17.034 20.151 1.00 3.80 H C ATOM 320 C PHE H 18132.851 15.608 20.242 1.00 4.05 H C ATOM 321 O PHE H 181 32.219 15.11119.304 1.00 3.48 H O ATOM 322 CB PHE H 181 32.371 18.051 20.719 1.004.63 H C ATOM 323 CG PHE H 181 30.939 17.853 20.273 1.00 6.12 H C ATOM324 CD1 PHE H 181 30.134 16.881 20.863 1.00 3.60 H C ATOM 325 CD2 PHE H181 30.370 18.706 19.323 1.00 4.58 H C ATOM 326 CE1 PHE H 181 28.77716.767 20.519 1.00 4.70 H C ATOM 327 CE2 PHE H 181 29.018 18.601 18.9731.00 2.41 H C ATOM 328 CZ PHE H 181 28.220 17.634 19.572 1.00 4.06 H CATOM 329 N CYS H 182 33.142 14.938 21.349 1.00 3.27 H N ATOM 330 CA CYSH 182 32.684 13.571 21.539 1.00 4.42 H C ATOM 331 C CYS H 182 31.37313.550 22.298 1.00 3.93 H C ATOM 332 O CYS H 182 31.061 14.473 23.0471.00 4.77 H O ATOM 333 CB CYS H 182 33.685 12.758 22.352 1.00 5.96 H CATOM 334 SG CYS H 182 35.402 12.734 21.771 1.00 5.85 H S ATOM 335 N ALAH 183 30.619 12.476 22.112 1.00 3.91 H N ATOM 336 CA ALA H 183 29.35612.290 22.810 1.00 5.23 H C ATOM 337 C ALA H 183 29.000 10.813 22.7231.00 5.27 H C ATOM 338 O ALA H 183 29.318 10.150 21.740 1.00 7.26 H OATOM 339 CB ALA H 183 28.254 13.152 22.178 1.00 2.74 H C ATOM 340 N GLYH 184A 28.361 10.289 23.760 1.00 7.33 H N ATOM 341 CA GLY H 184A 27.9868.890 23.741 1.00 6.69 H C ATOM 342 C GLY H 184A 28.482 8.101 24.9361.00 8.17 H C ATOM 343 O GLY H 184A 28.615 8.634 26.042 1.00 6.87 H OATOM 344 N TYR H 184 28.771 6.825 24.699 1.00 7.70 H N ATOM 345 CA TYR H184 29.224 5.921 25.750 1.00 8.19 H C ATOM 346 C TYR H 184 30.406 5.06825.288 1.00 7.75 H C ATOM 347 O TYR H 184 30.506 4.712 24.114 1.00 6.46H O ATOM 348 CB TYR H 184 28.074 5.004 26.176 1.00 8.95 H C ATOM 349 CGTYR H 184 26.813 5.725 26.615 1.00 10.41 H C ATOM 350 CD1 TYR H 18425.924 6.256 25.681 1.00 10.78 H C ATOM 351 CD2 TYR H 184 26.515 5.88127.967 1.00 10.54 H C ATOM 352 CE1 TYR H 184 24.771 6.923 26.080 1.0012.32 H C ATOM 353 CE2 TYR H 184 25.369 6.542 28.378 1.00 12.08 H C ATOM354 CZ TYR H 184 24.500 7.061 27.429 1.00 13.74 H C ATOM 355 OH TYR H184 23.357 7.705 27.829 1.00 15.66 H O ATOM 356 N LYS H 188 25.832 2.11023.136 1.00 8.03 H N ATOM 357 CA LYS H 188 25.079 3.077 22.349 1.00 7.40H C ATOM 358 C LYS H 188 25.957 4.081 21.605 1.00 9.19 H C ATOM 359 OLYS H 188 26.946 4.585 22.143 1.00 7.00 H O ATOM 360 CB LYS H 188 24.1233.820 23.283 1.00 8.96 H C ATOM 361 CG LYS H 188 23.123 2.911 24.0061.00 9.81 H C ATOM 362 CD LYS H 188 22.325 3.672 25.051 1.00 11.33 H CATOM 363 CE LYS H 188 23.157 3.965 26.292 1.00 14.58 H C ATOM 364 NZ LYSH 188 23.504 2.721 27.048 1.00 14.57 H N ATOM 365 N ASP H 189 25.5704.397 20.373 1.00 6.80 H N ATOM 366 CA ASP H 189 26.350 5.319 19.5601.00 8.44 H C ATOM 367 C ASP H 189 25.650 5.465 18.209 1.00 8.51 H CATOM 368 O ASP H 189 24.752 4.686 17.886 1.00 7.47 H O ATOM 369 CB ASP H189 27.755 4.705 19.393 1.00 9.61 H C ATOM 370 CG ASP H 189 28.738 5.61018.677 1.00 8.64 H C ATOM 371 OD1 ASP H 189 28.457 6.811 18.489 1.009.82 H O ATOM 372 OD2 ASP H 189 29.819 5.098 18.313 1.00 6.31 H O ATOM373 N SER H 190 26.013 6.486 17.441 1.00 6.24 H N ATOM 374 CA SER H 19025.450 6.628 16.106 1.00 6.22 H C ATOM 375 C SER H 190 26.395 5.77315.249 1.00 7.07 H C ATOM 376 O SER H 190 27.367 5.221 15.775 1.00 5.91H O ATOM 377 CB SER H 190 25.450 8.101 15.658 1.00 4.21 H C ATOM 378 OGSER H 190 26.703 8.733 15.861 1.00 4.59 H O ATOM 379 N CYS H 191 26.1285.641 13.953 1.00 8.36 H N ATOM 380 CA CYS H 191 26.992 4.823 13.0991.00 7.99 H C ATOM 381 C CYS H 191 27.131 5.428 11.698 1.00 8.96 H CATOM 382 O CYS H 191 26.507 6.442 11.388 1.00 8.95 H O ATOM 383 CB CYS H191 26.446 3.384 13.036 1.00 8.01 H C ATOM 384 SG CYS H 191 27.624 2.08112.512 1.00 11.48 H S ATOM 385 N LYS H 192 27.955 4.804 10.861 1.00 9.23H N ATOM 386 CA LYS H 192 28.232 5.291 9.508 1.00 10.49 H C ATOM 387 CLYS H 192 27.042 5.787 8.691 1.00 9.74 H C ATOM 388 O LYS H 192 27.0896.885 8.131 1.00 9.42 H O ATOM 389 CB LYS H 192 28.996 4.221 8.720 1.0012.99 H C ATOM 390 CG LYS H 192 30.288 3.788 9.406 1.00 17.47 H C ATOM391 CD LYS H 192 31.180 2.948 8.509 1.00 21.20 H C ATOM 392 CE LYS H 19232.448 2.535 9.258 1.00 25.68 H C ATOM 393 NZ LYS H 192 33.427 1.8098.395 1.00 28.01 H N ATOM 394 N GLY H 193 25.983 4.989 8.623 1.00 9.29 HN ATOM 395 CA GLY H 193 24.806 5.380 7.863 1.00 9.11 H C ATOM 396 C GLYH 193 24.059 6.573 8.433 1.00 10.62 H C ATOM 397 O GLY H 193 23.1887.141 7.774 1.00 12.70 H O ATOM 398 N ASP H 194 24.386 6.959 9.662 1.008.84 H N ATOM 399 CA ASP H 194 23.744 8.108 10.289 1.00 7.33 H C ATOM400 C ASP H 194 24.475 9.412 9.972 1.00 7.03 H C ATOM 401 O ASP H 19423.989 10.492 10.312 1.00 7.04 H O ATOM 402 CB ASP H 194 23.688 7.91711.802 1.00 5.37 H C ATOM 403 CG ASP H 194 22.927 6.671 12.195 1.00 7.85H C ATOM 404 OD1 ASP H 194 21.737 6.572 11.833 1.00 6.73 H O ATOM 405OD2 ASP H 194 23.519 5.794 12.857 1.00 4.09 H O ATOM 406 N SER H 19525.634 9.301 9.324 1.00 5.06 H N ATOM 407 CA SER H 195 26.449 10.4548.960 1.00 5.57 H C ATOM 408 C SER H 195 25.629 11.601 8.387 1.00 6.98 HC ATOM 409 O SER H 195 24.730 11.391 7.573 1.00 4.66 H O ATOM 410 CB SERH 195 27.521 10.050 7.939 1.00 4.83 H C ATOM 411 OG SER H 195 28.4619.156 8.509 1.00 2.83 H O ATOM 412 N GLY H 196 25.958 12.817 8.816 1.007.56 H N ATOM 413 CA GLY H 196 25.253 13.994 8.337 1.00 7.44 H C ATOM414 C GLY H 196 24.032 14.324 9.174 1.00 7.23 H C ATOM 415 O GLY H 19623.564 15.460 9.178 1.00 7.34 H O ATOM 416 N GLY H 197 23.520 13.3259.888 1.00 7.25 H N ATOM 417 CA GLY H 197 22.351 13.517 10.721 1.00 5.90H C ATOM 418 C GLY H 197 22.572 14.494 11.858 1.00 6.34 H C ATOM 419 OGLY H 197 23.707 14.824 12.195 1.00 7.23 H O ATOM 420 N HIS H 199 22.59216.228 15.752 1.00 4.66 H N ATOM 421 CA HIS H 199 22.920 16.007 17.1511.00 2.68 H C ATOM 422 C HIS H 199 22.168 17.243 17.628 1.00 3.98 H CATOM 423 O HIS H 199 22.668 18.366 17.497 1.00 4.27 H O ATOM 424 CB HISH 199 24.424 16.155 17.391 1.00 4.75 H C ATOM 425 CG HIS H 199 24.81216.159 18.838 1.00 3.77 H C ATOM 426 ND1 HIS H 199 24.693 17.275 19.6361.00 1.00 H N ATOM 427 CD2 HIS H 199 25.308 15.179 19.633 1.00 4.02 H CATOM 428 CE1 HIS H 199 25.103 16.987 20.858 1.00 2.26 H C ATOM 429 NE2HIS H 199 25.481 15.721 20.883 1.00 2.92 H N ATOM 430 N ILE H 212 26.97417.242 14.214 1.00 5.45 H N ATOM 431 CA ILE H 212 26.692 16.454 13.0211.00 5.68 H C ATOM 432 C ILE H 212 27.372 15.092 13.160 1.00 6.39 H CATOM 433 O ILE H 212 28.561 15.029 13.458 1.00 7.22 H O ATOM 434 CB ILEH 212 27.265 17.133 11.753 1.00 5.98 H C ATOM 435 CG1 ILE H 212 26.69918.545 11.606 1.00 4.14 H C ATOM 436 CG2 ILE H 212 26.943 16.296 10.5221.00 5.31 H C ATOM 437 CD1 ILE H 212 27.426 19.368 10.561 1.00 3.83 H CATOM 438 N VAL H 213 26.620 14.010 12.962 1.00 6.29 H N ATOM 439 CA VALH 213 27.187 12.661 13.039 1.00 3.02 H C ATOM 440 C VAL H 213 28.34012.692 12.046 1.00 3.61 H C ATOM 441 O VAL H 213 28.130 12.905 10.8461.00 3.84 H O ATOM 442 CB VAL H 213 26.149 11.581 12.617 1.00 1.61 H CATOM 443 CG1 VAL H 213 26.792 10.194 12.636 1.00 1.00 H C ATOM 444 CG2VAL H 213 24.959 11.599 13.578 1.00 1.00 H C ATOM 445 N SER H 214 29.55712.491 12.540 1.00 4.04 H N ATOM 446 CA SER H 214 30.728 12.582 11.6751.00 5.26 H C ATOM 447 C SER H 214 31.619 11.349 11.577 1.00 3.67 H CATOM 448 O SER H 214 31.766 10.778 10.497 1.00 3.00 H O ATOM 449 CB SERH 214 31.561 13.794 12.101 1.00 4.06 H C ATOM 450 OG SER H 214 32.74613.898 11.343 1.00 7.47 H O ATOM 451 N TRP H 215 32.225 10.946 12.6891.00 2.06 H N ATOM 452 CA TRP H 215 33.094 9.779 12.667 1.00 4.11 H CATOM 453 C TRP H 215 33.247 9.099 14.018 1.00 5.89 H C ATOM 454 O TRP H215 32.628 9.491 15.007 1.00 5.44 H O ATOM 455 CB TRP H 215 34.48910.148 12.120 1.00 5.71 H C ATOM 456 CG TRP H 215 35.298 11.099 12.9831.00 6.60 H C ATOM 457 CD1 TRP H 215 35.174 12.459 13.046 1.00 8.26 H CATOM 458 CD2 TRP H 215 36.374 10.755 13.870 1.00 7.17 H C ATOM 459 NE1TRP H 215 36.106 12.985 13.910 1.00 6.83 H N ATOM 460 CE2 TRP H 21536.855 11.962 14.433 1.00 7.22 H C ATOM 461 CE3 TRP H 215 36.979 9.54614.244 1.00 6.60 H C ATOM 462 CZ2 TRP H 215 37.912 11.996 15.351 1.004.55 H C ATOM 463 CZ3 TRP H 215 38.035 9.578 15.161 1.00 7.36 H C ATOM464 CH2 TRP H 215 38.488 10.799 15.703 1.00 6.87 H C ATOM 465 N GLY H216 34.086 8.070 14.043 1.00 6.33 H N ATOM 466 CA GLY H 216 34.336 7.33215.265 1.00 8.66 H C ATOM 467 C GLY H 216 35.004 6.017 14.932 1.00 9.66H C ATOM 468 O GLY H 216 34.914 5.543 13.795 1.00 9.71 H O ATOM 469 NGLN H 217 35.684 5.422 15.906 1.00 10.43 H N ATOM 470 CA GLN H 21736.346 4.148 15.669 1.00 10.60 H C ATOM 471 C GLN H 217 35.284 3.06515.765 1.00 10.61 H C ATOM 472 O GLN H 217 34.858 2.695 16.858 1.0013.71 H O ATOM 473 CB GLN H 217 37.449 3.919 16.701 1.00 12.43 H C ATOM474 CG GLN H 217 38.205 2.612 16.498 1.00 14.99 H C ATOM 475 CD GLN H217 39.564 2.605 17.171 1.00 18.06 H C ATOM 476 OE1 GLN H 217 40.1341.540 17.427 1.00 19.54 H O ATOM 477 NE2 GLN H 217 40.103 3.794 17.4431.00 13.50 H N ATOM 478 N GLY H 219 34.854 2.563 14.612 1.00 10.68 H NATOM 479 CA GLY H 219 33.803 1.563 14.596 1.00 11.37 H C ATOM 480 C GLYH 219 32.536 2.218 15.126 1.00 11.52 H C ATOM 481 O GLY H 219 32.4363.446 15.163 1.00 11.41 H O ATOM 482 N CYS H 220 31.569 1.410 15.5421.00 11.97 H N ATOM 483 CA CYS H 220 30.317 1.934 16.077 1.00 11.90 H CATOM 484 C CYS H 220 30.052 1.266 17.420 1.00 11.82 H C ATOM 485 O CYS H220 29.975 0.037 17.508 1.00 12.68 H O ATOM 486 CB CYS H 220 29.1701.658 15.099 1.00 11.56 H C ATOM 487 SG CYS H 220 29.346 2.521 13.5051.00 8.67 H S ATOM 488 N ALA H 221A 29.916 2.084 18.462 1.00 10.74 H NATOM 489 CA ALA H 221A 29.691 1.588 19.817 1.00 10.47 H C ATOM 490 C ALAH 221A 30.806 0.616 20.198 1.00 10.93 H C ATOM 491 O ALA H 221A 30.547−0.493 20.677 1.00 11.08 H O ATOM 492 CB ALA H 221A 28.336 0.901 19.9141.00 11.15 H C ATOM 493 N THR H 221 32.046 1.045 19.968 1.00 9.44 H NATOM 494 CA THR H 221 33.237 0.249 20.274 1.00 8.66 H C ATOM 495 C THR H221 33.708 0.543 21.695 1.00 8.04 H C ATOM 496 O THR H 221 33.859 1.70622.075 1.00 7.03 H O ATOM 497 CB THR H 221 34.391 0.578 19.289 1.00 8.20H C ATOM 498 OG1 THR H 221 33.983 0.265 17.951 1.00 10.25 H O ATOM 499CG2 THR H 221 35.634 −0.225 19.623 1.00 11.22 H C ATOM 500 N VAL H 22233.926 −0.508 22.480 1.00 7.75 H N ATOM 501 CA VAL H 222 34.386 −0.36123.862 1.00 7.14 H C ATOM 502 C VAL H 222 35.637 0.508 23.904 1.00 7.56H C ATOM 503 O VAL H 222 36.567 0.304 23.132 1.00 7.65 H O ATOM 504 CBVAL H 222 34.705 −1.745 24.507 1.00 6.51 H C ATOM 505 CG1 VAL H 22235.329 −1.558 25.893 1.00 6.03 H C ATOM 506 CG2 VAL H 222 33.426 −2.56424.629 1.00 4.73 H C ATOM 507 N HIS H 224 35.632 3.718 23.234 1.00 6.63H N ATOM 508 CA HIS H 224 35.512 4.808 22.269 1.00 7.22 H C ATOM 509 CHIS H 224 34.148 5.500 22.271 1.00 7.59 H C ATOM 510 O HIS H 224 33.1274.906 22.618 1.00 8.49 H O ATOM 511 CB HIS H 224 35.840 4.300 20.8621.00 8.31 H C ATOM 512 CG HIS H 224 37.279 3.936 20.682 1.00 10.98 H CATOM 513 ND1 HIS H 224 38.276 4.881 20.572 1.00 10.97 H N ATOM 514 CD2HIS H 224 37.899 2.731 20.668 1.00 12.41 H C ATOM 515 CE1 HIS H 22439.448 4.277 20.501 1.00 11.73 H C ATOM 516 NE2 HIS H 224 39.247 2.97320.557 1.00 14.76 H N ATOM 517 N PHE H 225 34.157 6.770 21.881 1.00 7.18H N ATOM 518 CA PHE H 225 32.960 7.596 21.822 1.00 6.04 H C ATOM 519 CPHE H 225 32.725 8.038 20.381 1.00 7.09 H C ATOM 520 O PHE H 225 33.6578.075 19.573 1.00 9.02 H O ATOM 521 CB PHE H 225 33.151 8.870 22.6591.00 5.47 H C ATOM 522 CG PHE H 225 33.293 8.634 24.136 1.00 6.44 H CATOM 523 CD1 PHE H 225 32.171 8.572 24.954 1.00 2.41 H C ATOM 524 CD2PHE H 225 34.554 8.511 24.716 1.00 4.55 H C ATOM 525 CE1 PHE H 22532.303 8.397 26.333 1.00 5.42 H C ATOM 526 CE2 PHE H 225 34.694 8.33526.089 1.00 5.19 H C ATOM 527 CZ PHE H 225 33.565 8.280 26.900 1.00 3.44H C ATOM 528 N GLY H 226 31.485 8.392 20.065 1.00 5.55 H N ATOM 529 CAGLY H 226 31.197 8.893 18.734 1.00 5.48 H C ATOM 530 C GLY H 226 31.75310.313 18.667 1.00 5.81 H C ATOM 531 O GLY H 226 31.837 10.990 19.6951.00 4.00 H O ATOM 532 N VAL H 227 32.151 10.760 17.479 1.00 3.76 H NATOM 533 CA VAL H 227 32.693 12.107 17.312 1.00 5.52 H C ATOM 534 C VALH 227 31.800 12.883 16.347 1.00 5.53 H C ATOM 535 O VAL H 227 31.43612.389 15.277 1.00 3.89 H O ATOM 536 CB VAL H 227 34.142 12.088 16.7641.00 5.30 H C ATOM 537 CG1 VAL H 227 34.725 13.500 16.812 1.00 3.32 H CATOM 538 CG2 VAL H 227 35.000 11.126 17.576 1.00 1.00 H C ATOM 539 N TYRH 228 31.467 14.108 16.734 1.00 5.76 H N ATOM 540 CA TYR H 228 30.56614.947 15.959 1.00 5.23 H C ATOM 541 C TYR H 228 31.190 16.277 15.5561.00 4.97 H C ATOM 542 O TYR H 228 32.007 16.833 16.282 1.00 4.90 H OATOM 543 CB TYR H 228 29.291 15.203 16.781 1.00 6.48 H C ATOM 544 CG TYRH 228 28.564 13.935 17.216 1.00 7.32 H C ATOM 545 CD1 TYR H 228 29.04613.138 18.264 1.00 8.15 H C ATOM 546 CD2 TYR H 228 27.432 13.500 16.5311.00 6.35 H C ATOM 547 CE1 TYR H 228 28.408 11.929 18.603 1.00 9.05 H CATOM 548 CE2 TYR H 228 26.801 12.316 16.857 1.00 7.95 H C ATOM 549 CZTYR H 228 27.287 11.532 17.885 1.00 8.70 H C ATOM 550 OH TYR H 22826.647 10.347 18.158 1.00 8.64 H O ATOM 551 N THR H 229 30.807 16.78414.389 1.00 4.04 H N ATOM 552 CA THR H 229 31.329 18.067 13.929 1.004.70 H C ATOM 553 C THR H 229 30.782 19.121 14.900 1.00 3.38 H C ATOM554 O THR H 229 29.590 19.133 15.181 1.00 3.30 H O ATOM 555 CB THR H 22930.836 18.381 12.504 1.00 5.34 H C ATOM 556 OG1 THR H 229 31.188 17.30111.627 1.00 6.83 H O ATOM 557 CG2 THR H 229 31.461 19.668 11.998 1.002.01 H C ATOM 558 C11 142 I 1 35.781 7.018 10.285 1.00 12.37 I C ATOM559 O2 142 I 1 34.889 7.239 11.100 1.00 10.13 I O ATOM 560 N4 142 I 135.803 7.455 9.001 1.00 10.92 I N ATOM 561 C10 142 I 1 34.710 8.2508.481 1.00 9.56 I C ATOM 562 C13 142 I 1 34.848 8.535 6.994 1.00 8.40 IC ATOM 563 C14 142 I 1 36.165 9.222 6.602 1.00 6.40 I C ATOM 564 C9 142I 1 33.397 7.494 8.773 1.00 10.00 I C ATOM 565 O1 142 I 1 33.289 6.2798.607 1.00 8.42 I O ATOM 566 N3 142 I 1 32.427 8.295 9.230 1.00 8.14 I NATOM 567 C8 142 I 1 31.166 7.668 9.494 1.00 7.12 I C ATOM 568 C6 142 I 131.799 6.529 11.670 1.00 3.93 I C ATOM 569 C7 142 I 1 31.539 6.28613.035 1.00 6.62 I C ATOM 570 C2 142 I 1 30.475 6.947 13.697 1.00 4.23 IC ATOM 571 C3 142 I 1 29.626 7.773 12.954 1.00 3.55 I C ATOM 572 C4 142I 1 29.868 7.994 11.603 1.00 5.96 I C ATOM 573 C5 142 I 1 30.952 7.38410.951 1.00 6.87 I C ATOM 574 C1 142 I 1 30.247 6.782 15.131 1.00 4.86 IC ATOM 575 N1 142 I 1 30.808 5.783 15.789 1.00 2.27 I N ATOM 576 C15 142I 1 36.036 9.591 5.142 1.00 7.71 I C ATOM 577 O5 142 I 1 35.840 8.7294.291 1.00 11.38 I O ATOM 578 N6 142 I 1 36.066 10.898 4.897 1.00 6.65 IN ATOM 579 C16 142 I 1 37.992 7.122 11.404 1.00 12.61 I C ATOM 580 N5142 I 1 36.563 5.104 11.541 1.00 16.04 I N ATOM 581 C12 142 I 1 37.0096.187 10.696 1.00 13.72 I C ATOM 582 S1 142 I 1 36.372 3.520 10.904 1.0019.57 I S ATOM 583 O4 142 I 1 35.680 3.703 9.668 1.00 20.77 I O ATOM 584O3 142 I 1 35.734 2.849 11.987 1.00 18.06 I O ATOM 585 C29 142 I 137.958 2.804 10.578 1.00 19.56 I C ATOM 586 C30 142 I 1 38.640 3.3699.320 1.00 26.52 I C ATOM 587 N2 142 I 1 29.435 7.589 15.802 1.00 2.52 IN ATOM 588 C22 142 I 1 40.253 6.007 11.120 1.00 13.78 I C ATOM 589 C17142 I 1 39.172 6.378 11.945 1.00 12.60 I C ATOM 590 C18 142 I 1 39.2605.996 13.297 1.00 13.94 I C ATOM 591 C19 142 I 1 40.362 5.257 13.7851.00 14.86 I C ATOM 592 C20 142 I 1 41.430 4.868 12.954 1.00 14.31 1 CATOM 593 C21 142 I 1 41.350 5.273 11.615 1.00 12.85 I C ATOM 594 C27 142I 1 45.001 3.681 13.710 1.00 18.09 I C ATOM 595 C28 142 I 1 43.904 4.35713.114 1.00 16.71 I C ATOM 596 C23 142 I 1 42.573 4.077 13.477 1.0015.00 I C ATOM 597 C24 142 I 1 42.385 3.038 14.411 1.00 17.61 I C ATOM598 C25 142 I 1 43.473 2.352 15.002 1.00 18.20 I C ATOM 599 C26 142 I 144.803 2.684 14.686 1.00 18.30 I C ATOM 600 OH2 WAT W 2 21.173 10.59810.229 1.00 2.46 W O ATOM 601 OH2 WAT W 3 41.236 15.367 9.038 1.00 9.89W O ATOM 602 OH2 WAT W 11 39.351 17.218 6.324 1.00 2.98 W O ATOM 603 OH2WAT W 16 28.951 6.415 21.747 1.00 8.07 W O ATOM 604 OH2 WAT W 17 36.8448.297 21.377 1.00 8.16 W O ATOM 605 OH2 WAT W 19 29.393 7.360 5.894 1.0010.69 W O ATOM 606 OH2 WAT W 22 40.618 0.517 20.963 1.00 12.88 W O ATOM607 OH2 WAT W 41 20.474 8.594 8.383 1.00 2.92 W O ATOM 608 OH2 WAT W 4333.354 15.140 0.160 1.00 4.35 W O ATOM 609 OH2 WAT W 52 41.064 11.7219.444 1.00 11.25 W O ATOM 610 OH2 WAT W 55 31.078 4.628 20.839 1.0019.21 W O ATOM 611 OH2 WAT W 73 31.424 2.387 23.087 1.00 16.83 W O ATOM612 OH2 WAT W 90 34.297 16.904 −1.657 1.00 8.85 W O ATOM 613 OH2 WAT W92 34.705 15.756 12.306 1.00 4.39 W O ATOM 614 OH2 WAT W 97 32.609 3.79218.618 1.00 10.06 W O ATOM 615 OH2 WAT W 113 29.869 9.653 −1.073 1.0013.89 W O ATOM 616 OH2 WAT W 115 27.599 8.830 20.107 1.00 6.50 W O ATOM617 OH2 WAT W 119 35.741 6.643 18.640 1.00 13.65 W O ATOM 618 OH2 WAT W132 38.202 7.871 19.316 1.00 21.67 W O ATOM 619 OH2 WAT W 133 39.8236.712 17.466 1.00 16.74 W O ATOM 620 OH2 WAT W 167 45.149 0.561 24.5781.00 31.52 W O ATOM 621 OH2 WAT W 169 26.773 3.657 5.750 1.00 20.71 W OATOM 622 OH2 WAT W 179 33.910 15.111 −3.886 1.00 26.31 W O ATOM 623 OH2WAT W 183 22.630 6.394 5.218 1.00 17.19 W O ATOM 624 OH2 WAT W 19041.408 8.993 17.609 1.00 38.16 W O ATOM 625 OH2 WAT W 208 28.879 7.652−2.728 1.00 25.34 W O ATOM 626 OH2 WAT W 211 40.187 8.447 20.906 1.0029.06 W O ATOM 627 OH2 WAT W 223 41.040 14.573 12.781 1.00 21.90 W OATOM 628 OH2 WAT W 279 28.609 −2.348 19.633 1.00 16.06 W O ATOM 629 OH2WAT W 287 27.925 −2.786 17.100 1.00 28.20 W O ATOM 630 OH2 WAT W 29229.248 10.608 15.460 1.00 4.55 W O ATOM 631 OH2 WAT W 294 34.711 11.9338.259 1.00 18.60 W O ATOM 632 OH2 WAT W 296 36.499 8.641 1.251 1.0016.68 W O ATOM 633 OH2 WAT W 302 33.346 8.640 3.104 1.00 31.25 W O ATOM634 OH2 WAT W 314 38.929 −1.342 19.839 1.00 27.36 W O ATOM 635 OH2 WAT W319 24.988 4.849 4.100 1.00 39.67 W O ATOM 636 OH2 WAT W 321 38.601−1.114 16.775 1.00 24.51 W O ATOM 637 OH2 WAT W 327 39.896 8.788 8.3141.00 40.66 W O ATOM 638 OH2 WAT W 335 44.187 13.742 12.663 1.00 29.57 WO ATOM 639 OH2 WAT W 337 27.275 6.739 2.616 1.00 23.30 W O ATOM 640 OH2WAT W 343 34.463 4.647 6.797 1.00 34.65 W O ATOM 641 OH2 WAT W 35835.750 −0.120 8.819 1.00 35.63 W O ATOM 642 OH2 WAT W 370 38.235 6.3287.390 1.00 28.92 W O ATOM 643 OH2 WAT W 388 42.864 7.185 8.805 1.0039.53 W O ATOM 644 OH2 WAT W 390 31.573 8.191 0.869 1.00 38.78 W O ATOM645 OH2 WAT W 401 41.353 4.533 8.074 1.00 36.07 W O ATOM 646 OH2 WAT W402 29.643 −0.022 10.304 1.00 38.02 W O ATOM 647 OH2 WAT W 433 44.3308.280 11.373 1.00 43.93 W O ATOM 648 OH2 WAT W 440 29.301 −0.100 7.5981.00 43.24 W O ATOM 649 OH2 WAT W 446 38.570 9.454 −0.831 1.00 41.14 W OATOM 650 OH2 WAT W 447 42.864 11.302 1.981 1.00 29.17 W O ATOM 651 OH2WAT W 448 44.322 12.556 8.806 1.00 50.64 W O ATOM 652 OH2 WAT W 45241.748 10.947 19.697 1.00 41.61 W O ATOM 653 OH2 WAT W 454 38.170 6.6702.158 1.00 38.30 W O END

1. A compound of Formula (1):

wherein R₁ represents a group selected from the following formulae:

 [wherein R₈ represents an amino group, an aminomethyl group or

 (wherein R₉ represents a hydrogen atom, an amino group, a hydroxygroup, an acyl group or an alkoxycarbonyl group having an optionallysubstituted linear or branched C₁-C₆ alkyl as its alkyl moiety, R₁₀represents an amino group, one of X and Y represents ═CH— and the otherrepresents ═N—)]; R₂ represents a hydrogen atom or a linear or branchedC₁-C₆ alkyl group; R₃ represents:

 or —(CH₂)_(m)—R₁₁  [wherein m represents an integer of 1 to 6, and R₁₁represents:

 (wherein R₁₂ represents a hydrogen atom or a linear or branched C₁-C₃alkyl group) or

 R₄ represents a hydrogen atom or a linear or branched C₁-C₆ alkylgroup;  R₅ represents a linear or branched C₁-C₆ alkyl group or —CH₂—R₁₃(wherein R₁₃ represents an optionally substituted aryl group or anoptionally substituted heterocyclic group);  R₆ represents a hydrogenatom or a linear or branched C₁-C₆ alkyl group; and  R₇ represents anoptionally substituted linear or branched C₁-C₆ alkyl group or —SO₂—R₁₄(wherein R₁₄ represents an optionally substituted linear or branchedC₁-C₈ alkyl group)  or a tautomer or enantiomer of the compound, or ahydrate or pharmaceutically acceptable salt thereof.
 2. The compoundaccording to claim 1, wherein R₅ in Formula (1) is a linear or branchedC₁-C₆ alkyl group or —CH₂—R₁₃, in which R₁₃ represents a group selectedfrom the following formulae:

[wherein R₁₅ represents a hydrogen atom, an optionally substituted arylgroup, a C₁-C₃ alkyl group which may be substituted with a halogen atom,a linear or branched C₁-C₃ alkoxy group, a halogen atom, an arylcarbonylgroup, an alkylcarbonyl group having a linear or branched C₁-C₃ alkyl asits alkyl moiety, a nitro group, or an amino group; R₁₆ represents ahydrogen atom or a linear or branched C₁-C₆ alkyl group; R₁₇ representsa hydrogen atom, a hydroxy group, a linear or branched C₁-C₆ alkylgroup, a linear or branched C₁-C₆ alkoxy group, —O—(CH₂)_(n)—OH (whereinn represents an integer of 1 to 5), —O—(CH₂)_(p)—COOH (wherein prepresents an integer of 1 to 5), —O—(CH₂)_(q)—NH₂ (wherein q representsan integer of 1 to 5),

 (wherein R₁₉ represents a hydrogen atom, a hydroxy group, a carboxylgroup, a linear or branched C₁-C₆ alkyl group, a halogen atom, a linearor branched C₁-C₆ alkoxy group, or an alkoxycarbonyl group having alinear or branched C₁-C₃ alkyl as its alkyl moiety), or —OSO₂—R₂₀(wherein R₂₀ represents a linear or branched C₁-C₆ alkyl group or abenzyl group); and R₁₈ represents a hydrogen atom, a linear or branchedC₁-C₆ alkyl group, a linear or branched C₁-C₆ alkylsulfonyl group, or anoptionally substituted arylsulfonyl group].
 3. The compound according toclaim 1 or 2, wherein R₇ in Formula (1) is a linear or branched C₁-C₆alkyl group or a group of the following formula:

[wherein k represents an integer of 0 to 3, and R₂₁ represents ahydrogen atom or —NHR₂₂ (wherein R₂₂ represents a linear or branchedC₁-C₃ alkyl group or an alkylcarbonyl group having a linear or branchedC₁-C₃ alkyl as its alkyl moiety)] or —SO₂—R₁₄ [wherein R₁₄ represents:(i) an optionally substituted linear or branched C₁-C₆ alkyl group(wherein said alkyl group may be substituted with a carboxyl group or analkoxycarbonyl group having a linear or branched C₁-C₃ alkyl as itsalkyl moiety); or (ii) —CH₂—R₂₃ (wherein R₂₃ represents an optionallysubstituted phenyl group)].
 4. The compound according to any one ofclaims 1 to 3, wherein R₃ in Formula (1) is a group of the followingformula:

or —(CH₂)_(m)R₁₁ [wherein m represents an integer of 1 to 3, and R₁₁represents: —CONH₂,

(wherein R₁₂ represents a hydrogen atom or a methyl group) or


5. The compound according to any one of claims 1 to 4, wherein R₁ inFormula (1) is a group selected from the following formulae:

[wherein R₈ represents:

(wherein R₉ represents a hydrogen atom, an amino group, a hydroxy group,an acyl group, or an alkoxycarbonyl group having an optionallysubstituted linear or branched C₁-C₆ alkyl as its alkyl moiety)].
 6. Thecompound according to any one of claims 1 to 5, wherein R₂ in Formula(1) is a hydrogen atom or a linear or branched C₁-C₃ alkyl group.
 7. Thecompound according to any one of claims 1 to 6, wherein R₄ in Formula(1) is a hydrogen atom or a linear or branched C₁-C₃ alkyl group.
 8. Thecompound according to any one of claims 1 to 6, wherein R₆ in Formula(1) is a hydrogen atom or a linear or branched C₁-C₃ alkyl group.
 9. Thecompound according to claim 1, wherein R₃ in Formula (1) is—(CH₂)_(m)—R₁₁ (wherein m and R₁₁ are as defined in claim 1).
 10. Thecompound according to claim 1, wherein in Formula (1), R₃ is a group ofthe following formula:

and R₇ is —SO₂—R₁₄ (wherein R₁₄ is as defined in claim 1).
 11. Thecompound according to claim 1, wherein in Formula (1), R₁ is a groupselected from the following formulae:

 [wherein R₈ represents:

 (wherein R₉ represents a hydrogen atom, an amino group, a hydroxygroup, an acetyl group, a propionyl group, a butyryl group, anisobutyryl group, an isovaleryl group, a methoxycarbonyl group, anethoxycarbonyl group, a t-butoxycarbonyl group or a benzyloxycarbonylgroup)]; R₂ is a hydrogen atom or a methyl group; R₃ is a group of thefollowing formula:

 or R₄ is a hydrogen atom or a methyl group; R₅ is a linear or branchedC₁-C₄ alkyl group or —CH₂—R₁₃ [wherein R₁₃ represents a group selectedfrom the following formulae:

 (wherein R₁₅ represents a hydrogen atom, a t-butyl group, a methoxygroup, a bromine atom, a chlorine atom, a benzoyl group, or a phenylgroup which may be substituted with a methoxy group or a trifluoromethylgroup or a nitro group or an amino group; R₁₇ represents a hydrogenatom, a hydroxy group, a methyl group, a linear or branched C₁-C₃ alkoxygroup, —O—(CH₂)_(n)—OH (wherein n represents an integer of 1 to 3),—O—(CH₂)_(p)—COOH (wherein p represents an integer of 1 to 3),—O—(CH₂)_(q)—NH₂ (wherein q represents an integer of 1 to 3), —OSO₂—R₂₀(wherein R₂₀ represents an ethyl group, an n-propyl group, an i-propylgroup or a benzyl group), a benzyloxy group, a 3- or 4-hydroxybenzyloxygroup, or a 3- or 4-carboxybenzyloxy group; and R₁₈ represents ahydrogen atom, a methyl group, a methanesulfonyl group or abenzenesulfonyl group)]; R₆ is a hydrogen atom or a methyl group; and R₇is a linear or branched C_(l)-C₄ alkyl group or a group of the followingformula:

 [wherein k represents an integer of 0 to 2, and R₂₁ represents ahydrogen atom or —NHR₂₂ (wherein R₂₂ represents a methyl group or anacetyl group)] or —SO₂—R₁₄  [wherein R₁₄ represents a benzyl group, a2-, 3- or 4-carboxybenzyl group, or an optionally substituted linear orbranched C₁-C₄ alkyl group (wherein said alkyl group may be substitutedwith a carboxyl group or an alkoxycarbonyl group having a linear orbranched C₁-C₃ alkyl as its alkyl moiety)].
 12. The compound accordingto claim 1, which is selected from the following formulae:


13. A pharmaceutical composition comprising the compound according toclaim
 1. 14. An antithrombotic agent comprising the compound accordingto claim
 1. 15. A blood coagulation factor VIIa inhibitor comprising thecompound according to claim
 1. 16. A crystal of a complex between humanfactor VIIa/human soluble tissue factor and a low-molecular weightreversible factor VIIa inhibitor.
 17. The crystal according to claim 16,wherein the low- molecular weight reversible factor VIIa inhibitor is acompound of Formula (1) (wherein each symbol is as defined in claim 1).18. A method for preparing a crystal of a complex between human factorVIIa/human soluble tissue factor and a low-molecular weight reversiblefactor VIIa inhibitor, which comprises the following steps (i) to (iii):(i) preparing human factor VIIa/human soluble tissue factor, which isco-crystallizable with the low-molecular weight reversible factor VIIainhibitor; (ii) preparing a concentrated sample for crystallization toadd the low-molecular weight reversible factor VIIa inhibitor; and (iii)obtaining the crystal of the complex between human factor VIIa/humansoluble tissue factor and the low-molecular weight reversible factorVIIa inhibitor from the concentrated sample for crystallization preparedin (ii) to add a seed crystal of a complex between a low-molecularweight irreversible or reversible factor VIIa inhibitor and human factorVIIa/human soluble tissue factor.
 19. The method according to claim 18,wherein the low- molecular weight reversible factor VIIa inhibitor is acompound of Formula (1) (wherein each symbol is as defined in claim 1).20. A medium carrying a part or all of structure coordinate data of acomplex between human factor VIIa/human soluble tissue factor and alow-molecular weight reversible factor VIIa inhibitor, wherein said dataare obtainable by X-ray crystal structure analysis of the crystalaccording to claim 16 or
 17. 21. A method for computationally designinga low-molecular weight reversible factor VIIa inhibitor using thecoordinate data according to claim
 20. 22. The method according to claim21, wherein the low-molecular weight reversible factor VIIa inhibitor isdesigned to have a substituent capable of interacting with at least oneof Asp60 side chain, Tyr94 side chain and Thr98 main chain of the humanfactor VIIa H chain.
 23. The method according to claim 21, wherein thelow-molecular weight reversible factor VIIa inhibitor is designed tohave a substituent capable of interacting with Lys192 side chain of thehuman factor VIIa H chain.
 24. The method according to claim 21, whereinthe low-molecular weight reversible factor VIIa inhibitor is designed tohave a substituent capable of interacting with at least one of Va1170E,Gly170F, Asp170G, Ser170H, Pro170I and Gln217 of the human factor VIIa Hchain.
 25. The method according to claim 21, wherein the low-molecularweight reversible factor VIIa inhibitor is designed to have asubstituent capable of interacting with the S4 subsite of the humanfactor VIIa H chain through a hole extending from the S4 site to the S4subsite.
 26. A low-molecular weight reversible factor VIIa inhibitordesigned by the method according to any one of claims 21 to
 25. 27. Thelow-molecular weight reversible factor VIIa inhibitor according to claim26, which comprises any one of the partial structures shown in thefollowing Class [A-1] or [A-2] as a partial structure capable ofinteracting with the S2 site of human factor VIIa: Class [A-1]:

 (wherein X₁ represents O or NH, and X₂ represents a hydrogen atom or amethyl group) or  Class [A-2]:

 (wherein R₂₃ represents a 6 or 5-membered aromatic ring containing aheteroatom(s)).
 28. The low-molecular weight reversible factor VIIainhibitor according to claim 26, which comprises any one of the partialstructures shown in the following Class [B-1], [B-2], [B-3] or [B-4] asa partial structure capable of interacting with the S1 subsite of humanfactor VIIa: Class [B-1]:

 Class [B-2]:

 Class [B-3]:

 (wherein R₂₄ represents the same partial structures defined as Class[B-2], and R₂₅ represents a 6 or 5-membered aromatic ring containing aheteroatom(s))  Class [B-4]:

 (wherein R₂₇ represents a C₁-C₃ alkylene group, R₂₄ represents the samepartial structures defined as Class [B-2], and R₂₆ represents the samepartial structures defined as Class [B-3]).
 29. The low-molecular weightreversible factor VIIa inhibitor according to claim 26, which comprisesany one of the partial structures shown in the following Class [C-1] or[C-2] as a partial structure capable of interacting with the S4 site ofhuman factor VIIa: Class [C-1]:

 (wherein X₃ represents O, NH or CH₂, and R₂₈ represents a 6 or5-membered aromatic ring containing a heteroatom(s))  Class [C-2]:

 (wherein X₄ represents NH, S or O, and X₅, X₆, X₇, X₈, X₉ and X₁o eachindependently represent N or CH).
 30. The low-molecular weightreversible factor VIIa inhibitor according to claim 26, which comprisesany one of the partial structures shown in the following Class [A-1] or[A-2] as a partial structure capable of interacting with the S2 site ofhuman factor VIIa, any one of the partial structures shown in thefollowing Class [B-1], [B-2], [B-3] or [B-4] as a partial structurecapable of interacting with the S1 subsite, and any one of the partialstructures shown in the following Class [C-1] or [C-2] as a partialstructure capable of interacting with the S4 site: Class [A-1]:

(wherein X₁ represents O or NH, and X₂ represents a hydrogen atom or amethyl group) or Class [A-2]:

—R₂₃—NH₂  (wherein R₂₃ represents a 6 or 5-membered aromatic ringcontaining a heteroatom(s));  Class [B-1]:

 Class [B-2]:

 Class [B-3]:

 (wherein R₂₄ represents the same partial structures defined as Class[B-2], and R₂₅ represents a 6 or 5-membered aromatic ring containing aheteroatom(s))  Class (B-4]:

 (wherein R₂₇ represents a C₁-C₃ alkylene group, R₂₄ represents the samepartial structures defined as Class [B-2], and R₂₆ represents the samepartial structures defined as Class [B-3])); and  Class [C-1]:

 (wherein X₃ represents O, NH or CH₂, and R₂₈ represents a 6 or5-membered aromatic ring containing a heteroatom(s))  Class [C-2]:

 (wherein X₄ represents NH, S or O, and X₅, X₆, X₇, X₈, X₉ and X₁₀ eachindependently represent N or CH).